CIDs
int64 1
147M
| ChEBI descriptions
stringlengths 88
1.46k
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35,023,007 | 11beta-prostaglandin F2alpha ethanolamide is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha. | 3.234685 9.619857 1.6055181 -6.218756 0.16156325 -7.492566 -4.8487477 3.710785 -4.5945134 7.6179023 6.285202 -6.0701 -0.3682606 2.9627643 1.7453653 -1.2135153 5.3834386 1.6258929 -14.246495 5.745251 -6.239089 -9.267994 -3.9185717 -11.156849 -6.23327 8.394907 5.459515 11.818153 -3.0996015 -6.8439035 0.24039237 -5.506963 -1.778129 8.174978 13.648113 5.5297174 -1.9416838 10.411059 -3.817486 4.0174828 -3.91383 -5.9806933 1.9023719 0.3962509 -9.176741 1.1427125 -0.27086732 3.6682267 -1.459475 8.743739 6.776627 1.6747242 7.812646 3.2010477 4.8072877 -4.2595215 1.0828663 3.2268043 0.23666883 -4.9011717 1.3140653 -8.214245 2.4833078 11.135255 1.5026807 -2.8277209 2.2262933 0.5434555 1.9746305 -7.8511467 1.587158 2.3852897 -7.3075614 3.2295256 0.047595948 0.053520456 -5.8579073 8.849401 2.7881644 1.1894255 -6.98959 -3.496185 1.3846948 7.3722377 3.12613 -3.1228921 1.7608556 -0.046381008 11.303324 -6.5265183 2.442614 2.9899375 5.881244 -0.4623486 -1.1522628 0.8600441 0.12555362 -0.050936706 0.8108391 0.70985717 5.2547903 1.780494 -7.1824355 -2.4327908 -0.22198047 5.2307434 -3.1941555 2.1600363 2.2377884 9.092633 -8.698048 -0.32684338 -6.5194845 -3.0437593 4.2081876 -3.6674519 -5.048279 6.9481883 5.526449 8.879295 10.590478 2.2432861 -4.040535 0.08760894 6.733145 -16.101507 9.917592 10.625548 -7.212463 8.905951 9.240515 -2.7980225 -7.5615163 5.0006466 10.665434 -2.5497038 3.3434215 1.0846491 13.875822 5.1425056 -3.2748926 0.6653647 2.434139 7.257388 10.27366 -11.835577 -5.16595 10.788406 -9.654754 2.0208676 2.7464628 -0.42450833 -9.566296 3.3119903 -3.188009 1.3717285 7.811621 9.721153 14.965724 -5.407437 -14.317253 2.5925462 -4.347931 -5.966245 5.170905 -0.8783708 9.525372 8.847601 -7.4554796 4.1354036 0.73320836 9.321869 0.5501475 1.1845001 -1.8157405 0.24410579 12.376061 7.975744 -8.125915 -6.4017725 0.6629034 1.198577 -9.001429 2.3786647 6.9468293 2.5563562 -1.0010735 -4.241332 4.232874 6.1249404 4.870944 11.56663 -0.02262368 -1.532054 1.0098062 6.8120084 5.068786 4.871554 4.887799 2.5604784 0.41735137 -0.5870354 4.5460844 4.5153956 3.5339754 -3.9709134 0.21641374 -3.531538 1.945618 1.0072745 0.8489058 1.7271638 2.9666643 -8.617997 1.5781049 1.0653049 -2.9430566 -4.506307 4.2141647 -5.178715 -1.058302 4.8847184 -4.0206685 6.644382 -13.072542 -0.23036134 -8.403281 2.9873722 -3.1173396 3.8515482 3.4052103 0.006234008 -1.7775897 -3.157495 1.2775675 -0.66839176 10.117213 -1.0183258 -6.2025814 -5.2459307 -2.1133566 -2.032086 1.2866484 -2.5433753 5.222391 3.1374853 -1.6846418 -2.3438635 -4.348277 5.353413 9.723175 1.4583875 -1.8675197 4.107655 3.69595 -3.3382616 9.602887 -6.192006 -8.521587 -2.687056 1.013202 -6.1671357 -3.6361952 -3.1357617 3.492677 1.3411709 7.7653623 -2.8351614 9.666012 -2.9897597 -4.1033316 -0.4230443 0.6736424 0.39627367 5.4261246 10.003002 -1.7563044 -3.5906363 5.218242 -3.7500753 -5.6813126 1.8578277 -0.99000335 0.37670243 8.376328 -0.045071065 -2.667977 -2.6118307 8.81169 4.8669043 4.7678084 -1.8354936 9.994411 -1.189201 1.496575 -9.410751 4.1479144 0.2719302 4.598762 4.103758 |
7,067,784 | 3alpha-hydroxyglycyrrhetinate is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxyglycyrrhetinic acid. | 6.9184628 5.5399065 -1.4681761 -2.8340216 -8.139168 -3.5435472 -5.3645997 -1.6396033 4.0823417 11.133479 13.920548 -11.110892 -4.2184267 16.338003 5.417794 -0.40253055 18.046606 -3.3123746 -11.366963 5.763685 -4.81974 -17.479578 -10.324272 2.4321516 -10.850603 4.535063 -0.90593714 19.0035 -0.4836269 -11.310784 2.2700844 1.1788037 -2.9961634 8.509731 13.881878 0.45541447 -2.07017 6.355598 -6.7308793 0.95613265 -8.66995 6.0581827 20.863821 -6.2525444 -3.6439686 -0.83749187 0.8983621 -1.2966956 -3.83096 4.2403955 9.092078 -8.860757 5.2694693 1.8221838 2.1855273 13.529728 0.14351676 10.237746 -2.0352263 -0.7303289 10.936873 -9.295345 -5.473495 16.961994 -6.020806 -5.7240024 4.5143223 6.226844 2.2580633 -6.297006 -7.453689 -0.26523593 -12.066584 -3.116533 6.7643204 -5.752552 1.1328725 14.273751 5.3045354 6.661958 -3.8234928 -3.8105743 -1.4593714 10.212015 3.66314 -6.251939 3.2435143 -6.671442 13.268457 -3.5641677 6.62545 -1.6956325 -5.4928975 2.9486601 -1.6396269 8.78587 0.35732502 5.4226236 -9.853141 -5.4746757 1.5104108 -14.871533 -7.567909 1.8907114 6.85194 8.05145 -8.617226 -13.6511 -4.8937216 12.067213 -11.729372 7.4240227 3.3174977 -2.196406 10.55572 -6.057368 0.3079801 -4.579434 7.2141414 11.159968 4.6086483 5.095016 -5.2745724 -3.6934414 12.85917 -14.096823 11.456134 3.685436 -3.5398028 10.101716 1.0792838 2.3447757 -13.483176 1.4551715 11.387096 7.7807713 5.019053 3.5307083 14.012104 10.187832 -7.8054976 -0.4537738 1.2905152 6.4242854 2.0732148 -9.662203 -9.906266 5.4787583 -3.285075 -2.0227156 -7.9691787 -3.136445 -10.069967 3.172135 8.066575 -1.954677 5.875661 5.795443 9.642049 -5.763957 -4.4409795 4.0935073 -7.2682843 -3.8735127 -15.6971855 0.18687251 12.710114 3.0921068 -9.858718 -5.598891 3.3352969 8.58346 -0.10547055 1.3170356 -3.255633 -4.981453 -1.9470491 9.077973 -1.8391347 3.3558521 -6.494545 5.621702 -11.702302 -0.49481183 6.6121902 -0.06216653 -10.722015 5.09079 3.378755 1.8493962 11.163576 6.8440847 6.1088223 -9.458493 5.849196 0.7777138 11.360454 -2.79515 2.232267 3.2244601 1.7263557 4.026136 5.86961 11.861054 4.284395 6.079493 10.096457 -1.7351432 5.062992 7.225102 1.1091967 -0.23883946 -8.640055 -9.438912 5.618769 0.19471112 -0.59595275 -3.4970653 1.7626296 5.420304 8.017067 -7.511794 -8.303023 -1.0576743 -0.45836455 -13.025815 -1.6934379 3.154751 1.8607014 8.100276 -1.3000557 3.2914214 4.881616 -6.9271173 3.0658157 4.6145434 5.1130824 -1.9692063 -4.168832 -15.582473 -6.290088 1.52368 -9.122889 3.4706497 -9.37359 -4.7117248 -0.578291 10.197917 -6.01622 -7.8153405 3.1046238 2.0228105 -4.655328 1.7609984 0.31576777 11.884711 6.717821 -4.152822 4.1646743 -1.8183714 -10.568957 1.8716016 -8.325859 1.1713865 -5.5735574 -6.939802 4.04213 -0.946541 6.868633 -5.0649295 1.5827656 -0.6801441 -4.486943 15.94464 9.306346 -1.4729344 -2.8041375 4.3143983 -3.5403202 -8.428889 -15.307689 -4.3143063 -0.82508814 1.1009722 -0.42236716 -6.55511 -15.336339 1.2513524 12.496141 5.8178577 8.321729 -2.218862 17.947721 6.117617 -6.8959823 -16.585041 2.349231 -4.592572 3.5488935 9.193503 |
25,200,570 | [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl phosphate. | 1.8024454 4.2820735 2.1104028 -2.6883943 1.3935789 -4.0073304 -3.318099 4.474363 0.26822466 3.3554518 5.0657916 -3.3044403 -0.69956386 2.5752027 1.4870209 -3.288661 0.4024411 0.6422217 -5.0531425 1.7765218 -4.89036 -4.1988163 -4.8660817 -3.1129975 -2.8914547 1.761589 -0.35458204 3.6826968 -3.0074818 -2.510769 -1.0552042 -1.6392305 0.98092175 1.3334981 3.024635 2.1992376 1.4360853 3.6217651 -0.67131597 -0.3611925 -2.7393184 -1.2183948 -0.020350963 -3.3689811 -1.3544939 0.014034808 4.8128705 -2.2252922 -1.8043451 1.6647167 6.1706076 -1.4008725 4.4838133 2.3106413 2.665949 -1.8870595 -0.8159601 -3.3987079 -3.7289722 -0.86440945 0.17815556 -2.9708745 0.090700954 2.3370056 1.1989919 1.4967151 0.65582895 -0.6381399 2.629958 0.109368265 -0.3625702 1.3743366 -2.4591901 0.48983502 -2.191828 -0.024647132 -4.3966475 3.663785 1.4810277 2.5875404 -0.43696767 -3.0629194 0.7529828 -1.8844973 -0.33210978 0.31188375 4.301406 2.4814513 4.363872 -0.43909934 -1.9573644 -0.31677237 1.0548623 -1.6154324 -2.2637825 0.30018932 3.6201634 0.28482813 0.6986265 -0.025533251 1.6678895 -0.22233972 -3.2512987 -2.0784078 -0.48001367 -0.746286 2.1908321 -3.5595174 3.4319277 1.6417757 -3.4145079 -1.8552192 -2.431469 0.5456576 5.491171 -0.36664146 0.32319963 -3.0435128 2.4804864 2.6434922 5.8292155 -0.7985997 -6.810815 -0.45319423 2.7541027 -5.8676987 4.645331 4.181391 0.7035629 2.6091218 3.392468 0.8089312 -2.6233275 3.0428624 4.681635 1.8778355 3.1042335 -1.619369 4.6011353 2.8460763 -0.7940652 -0.18382384 -0.51065314 3.2299178 5.277482 -5.4012055 1.7371085 4.8673086 -4.852755 1.6338068 4.7223787 1.0688114 -6.2750297 -2.4559853 -0.33620912 1.9779563 4.650417 3.9459624 2.9899135 -2.4689133 -2.9367003 1.741004 -2.75161 -3.1084437 3.6203027 -3.201654 5.2066317 1.2975142 -4.2497663 0.87659854 2.1320095 2.4378793 3.344561 -2.077951 -0.3157398 -2.6758983 4.5697064 1.5399301 1.3769016 -1.5327318 1.2030276 0.4871129 -2.9479713 -2.413756 1.0844158 -0.84762394 0.33225626 0.87709755 1.3067585 0.9166929 2.570949 3.4405525 -0.38159978 0.6847329 -3.9990432 -0.56386006 1.1275275 0.25372088 -1.9407204 -0.5456346 -5.1914015 -3.5975833 2.4795058 4.470464 0.0979024 0.961579 -0.15282132 1.0309055 3.2339613 3.905444 -1.4707618 0.79335755 0.20550342 -1.6002288 -0.98376137 -0.12606911 -1.0650777 2.8232076 2.9086645 -0.3653751 -0.5753586 -3.3310928 -3.07278 0.67042875 -3.2122173 -2.1046405 2.8677926 -1.8625776 -1.2581817 -1.8126224 -0.7727757 4.547729 0.5139981 -0.7388474 -0.6866851 -1.014603 2.8800738 -0.67990303 1.3314536 0.7305591 2.3088791 -1.1260779 -1.6196393 -1.6786865 3.749179 -1.0754662 0.020158455 1.6559712 -0.5947217 0.8268992 1.5655174 1.3182248 1.6833646 -0.6976074 -1.0084552 0.34350345 0.78275543 -5.5640616 0.25420997 -2.7615058 1.1557183 -1.1306627 0.34646806 0.69526005 -0.064499035 -0.5672111 -1.4399587 0.11293955 1.1855905 1.8818624 -0.43392554 1.7593219 2.6213152 -0.17468263 7.003329 0.16958876 2.0368857 -2.550485 0.16234672 1.7774901 -0.30543345 -3.9057922 -4.708309 1.5692079 4.234748 -3.355346 1.4635093 -1.0955988 3.5061388 0.3857321 3.0713823 1.5071466 2.49722 -1.4296592 2.3333461 -2.4162428 -1.3193816 1.2081144 1.001841 3.497376 |
25,243,916 | 9-(alpha-D-glucosyl)-trans-zeatin is an N-glycosylzeatin that is trans-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine. | -1.2236086 9.209702 1.6656793 -5.049079 1.9406598 -13.388737 -5.4999423 5.6223903 5.7445054 6.884655 5.454329 -10.423581 -4.13962 10.269099 5.948305 -3.2265131 3.952386 -3.8152995 -20.30398 5.0509386 -6.965666 -8.630505 -12.387715 -6.380917 -8.016994 0.78470635 0.7050365 8.659222 0.4368469 -7.2825403 3.0497801 1.2408514 3.684176 3.990428 12.978477 2.1418755 -0.2102685 7.3181777 4.18869 -3.0056 -5.4219203 -0.19003281 -2.2008443 -1.5380286 -5.7354007 0.31905994 2.2857468 3.6429102 0.22846645 11.720971 7.662137 -2.8543496 7.732921 4.9245634 8.396149 -2.2269518 -1.7599767 0.55804116 -3.6993165 -5.232417 2.1222115 -5.450457 3.4595623 3.385168 -5.961519 0.5860566 2.0124652 1.562741 0.08301301 -0.44027817 0.7367191 2.0841618 -8.410722 1.9161214 -2.4147604 0.7458955 -8.892741 8.104082 2.1083946 1.0174732 -4.5341196 -4.7797613 0.026298286 5.4152303 2.067049 0.29735437 7.6741614 0.044738993 6.9482527 -6.12323 -1.805815 -3.004167 3.1726987 -0.70882404 -0.20751354 -2.0088463 4.6393685 1.7528224 -1.5126586 -1.4034517 2.6360655 0.043145634 -10.276144 -0.9547749 5.318026 0.78414303 1.9098289 2.1975417 2.5136614 6.9833407 -6.6008353 1.6841884 -2.1408436 -4.319832 9.918114 -7.238844 -2.003872 4.7746143 10.321629 10.153957 9.7927265 -0.6308161 -10.914111 0.12377513 7.112476 -11.545831 16.114552 6.8558693 -5.3946714 8.442406 2.5814934 2.4472327 -11.100617 11.533719 17.48637 2.7801554 2.1123157 -3.19593 15.627045 12.243952 -3.2216895 -1.9384042 4.765441 8.177805 13.226343 -10.620717 -6.597359 11.981234 -15.019865 1.8822927 7.665557 0.39178514 -14.880253 3.4418583 -0.7921381 0.5304828 12.85625 9.266252 13.728382 -6.6433706 -8.834899 -0.19756097 -9.888031 -5.6996746 3.6745265 -6.111885 19.107256 6.0333 -4.6027927 -1.2325367 2.7790072 1.6336293 8.927248 -5.2397747 0.8273464 -1.4080043 6.3939724 3.655715 -0.30135602 0.9347175 -3.090574 -0.64698595 -3.0636501 -2.1490028 7.695228 -2.7089481 0.006468758 -3.2724385 -0.9877034 -3.4297535 9.9926605 1.8058176 0.054582193 -0.5432804 -2.4952974 3.8129454 -1.1262605 -2.920189 1.644485 0.17089105 3.6494932 -3.0147932 5.35099 9.225972 1.109755 1.3679371 1.0517709 -5.07404 5.590066 5.776171 1.0981884 4.5558147 -0.74370885 3.0342116 0.17067328 7.2717705 2.330838 4.494658 2.4188914 -4.028575 0.29048762 -8.865192 -5.515361 3.609517 -6.682663 -3.9205477 -1.6350693 -2.4022467 4.3384547 -2.4872856 -2.6464057 3.4117174 -0.1901792 -1.0551178 -0.9979775 1.6749458 7.1195025 -0.6289336 -3.6020873 -4.5167923 -0.64336663 -4.9106855 -4.595401 -2.188166 5.0311 2.434544 1.1851907 -3.8012116 -2.9727528 -0.6104692 5.777024 4.22374 3.3302314 1.0744035 1.6635811 4.1327147 0.69284475 -12.846293 -5.1387157 -2.2734518 -6.3615637 -6.5044985 -0.8584435 4.387074 -1.3199203 -0.2124032 3.857707 4.265603 3.431046 0.27041253 -0.23846073 2.8735597 3.8481004 1.8552299 13.758265 4.7244835 2.7558775 -3.06161 2.530817 3.6512952 -1.5912197 -1.2820089 -0.65459156 -0.6209699 6.724339 -7.4095106 -3.4915555 -4.90303 7.258699 -0.44067538 5.2106376 0.3701293 10.548716 -2.1862063 1.7578847 -9.139318 0.19404802 1.6371045 2.1482 2.498992 |
102,571,781 | 20-hydroxylipoxin A4 is a member of the class of lipoxins that is lipoxin A4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a lipoxin, a long-chain fatty acid, an omega-hydroxy fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a lipoxin A4. It is a conjugate acid of a 20-hydroxylipoxin A4(1-). | 5.200661 11.076045 1.4858388 -8.545256 -2.6216292 -9.627098 -6.6633277 5.473352 -8.739988 6.28361 9.778063 -9.191867 2.7496586 4.0008593 2.2478516 -6.0560923 4.560995 3.3708773 -16.560644 5.674959 -5.6475196 -7.927477 -3.4978576 -10.75745 -7.1268444 4.9609165 7.521573 11.150084 -6.4758544 -8.625421 -0.31069258 -3.5588548 -3.3696804 6.6633434 13.867567 8.37509 -0.80056834 6.3610744 -1.4433274 4.38717 -0.69127035 -5.075711 -0.08333014 0.3175393 -8.190221 5.2570934 -1.7382604 2.9763231 -3.0606184 3.3499236 6.7647943 5.653547 3.6624346 5.043722 0.7984421 -3.6550088 -1.3010654 2.4510517 2.7034166 -6.101012 0.37983525 -8.457156 1.5223266 8.953076 1.647621 0.6080405 3.9954922 -0.35221362 3.2356024 -7.181403 7.300271 1.1562932 -6.926074 2.117816 -3.9107816 1.1916877 -6.5253744 7.5967145 2.400228 5.4921255 -5.9213166 -0.6733527 1.3213174 9.281201 2.1582723 -3.6807137 -2.2965536 0.2440944 11.4911785 -3.1671462 3.2650523 1.273702 5.963966 -0.9805454 0.05655621 3.1296244 -2.1782079 -0.192341 -2.835784 3.5571518 5.8646345 1.1990359 -7.3137846 -4.605231 -3.484316 4.9986706 -4.5419884 5.443883 3.3511028 4.735659 -5.6325884 -1.1872671 -10.193371 -5.2463474 0.48974696 -2.4689739 -7.613129 7.849384 5.11483 11.570926 11.303192 1.4661144 -0.2850369 2.8085616 5.8542905 -13.809102 9.475671 11.023981 -5.441247 4.8580265 8.998646 -2.4356265 -5.095776 3.028362 8.889793 -6.9175115 0.66922134 0.19874871 15.16073 1.8328471 -3.5935464 1.1367472 4.2319465 6.6244783 10.037354 -15.240665 -5.452992 7.6106853 -6.2112517 -1.1642982 -0.37198278 -2.7044964 -9.717073 4.9266295 1.3222785 -1.6556281 1.5656514 10.085048 13.953094 -0.78207207 -10.586943 7.0033045 0.23322874 -5.9041166 8.183696 0.7310621 7.2301416 8.693119 -2.1664908 5.1247997 -1.3265274 12.396177 -1.0167866 1.2160486 -5.2699013 3.2781062 14.423267 6.1119184 -7.1644487 -8.710979 2.4434075 -0.26739067 -11.447479 -0.08768535 5.679803 4.598789 -4.6970234 -1.7298658 3.4963427 6.517755 5.456952 12.303256 1.135129 -4.157942 4.5974436 6.6441426 7.253518 2.7987368 6.018075 1.1002598 1.5163689 2.8239467 1.8767245 0.8332627 3.517136 -5.0643263 0.77338165 -5.3703213 5.7042656 -1.9805586 1.6787359 2.9008515 5.683523 -6.363739 3.336026 -2.7663896 -1.3786392 -4.540498 7.619925 -4.376576 -2.4522545 7.61366 -3.8201685 4.57766 -13.66369 2.937532 -7.798554 2.5020118 -3.4407208 7.550324 2.3958771 2.8565722 0.11065014 -2.7629604 3.67209 -5.5930567 4.328176 -3.4627213 -7.1258054 -8.971715 -4.537863 -3.1447287 1.151566 -5.972645 4.224974 6.840482 -4.676839 -1.4720069 -4.890872 7.1782823 8.099801 2.5527234 1.1680427 4.315815 1.6141288 -6.522233 9.209562 -1.8023678 -8.778052 -3.7998648 4.5304465 -7.696022 -2.5363307 -3.3922446 2.2658687 4.5866237 10.880688 -2.1278226 8.173568 -3.384406 -2.7923315 -2.6612866 -0.7690563 1.2583892 3.652524 12.516561 -1.2449461 1.5676708 5.147805 -3.3330374 -8.326727 6.0751624 -2.7951422 2.6927712 9.555989 3.1724775 -1.0357174 0.4780847 9.436645 7.2217627 6.399182 2.0428698 5.325742 -3.0120792 -0.6013739 -4.5411696 -0.34204292 2.6181622 6.0004873 3.6908894 |
49,831,947 | (+)-(3R)-3-acetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-(6E)-6-heptene is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an acetate ester and a member of catechols. | -1.3782578 4.6546755 -0.43595156 -6.7114663 1.3583465 -10.039404 -6.049424 3.5545127 -4.630889 3.5958538 9.035831 -8.808648 4.0568314 7.713753 5.618274 -1.8047596 3.277938 2.7414103 -10.8186245 3.9823816 -4.4751196 -4.989411 0.5540169 -10.21075 0.5113633 -0.2757924 1.6023192 11.567841 -4.4051223 -4.196167 -0.6290826 -2.9532642 1.5081549 3.609854 3.9012525 5.066369 1.7719066 4.105804 0.59708273 0.47997147 -2.0442488 -0.23870072 1.4621586 -6.9062676 -3.478761 -1.7286943 6.4235206 -1.4312265 -0.38070014 7.052875 7.603637 2.1539233 2.512206 3.59824 -0.93353325 -1.8002573 -5.349006 -3.5257938 -1.9535595 -1.5198512 -3.4322681 -3.3654907 -0.4418852 4.680468 -0.06037554 1.9999058 0.72190946 -1.0914602 0.8544328 1.1284152 3.2386305 1.6698251 -3.3040757 3.303747 -3.7388337 -3.255641 -7.0615683 9.240929 7.3959684 7.0999246 -0.55415535 -3.1777322 0.26539308 0.8561306 0.50754863 -2.2648942 1.1225244 -1.7864285 10.792113 -4.3910117 -0.0633467 -5.0798006 2.033941 -0.01791713 0.49835142 -0.36532336 1.8215381 -0.06260678 -6.185858 0.82932305 2.3780208 -3.1370842 -7.59436 -3.3962986 1.637269 2.819247 -1.22225 -4.6177115 2.976443 2.1269739 -4.89456 -3.3170197 -6.9295173 -2.5250845 6.45866 -3.9319932 2.2793663 1.9369576 2.916214 8.4192915 5.010247 0.4971169 -3.8755167 -1.9670357 8.38628 -11.050644 6.085816 11.072076 -2.6600611 3.4253705 6.2266536 -0.081705436 -8.994978 0.2577752 8.761229 2.9960818 -2.444891 -3.2679133 8.430094 5.4632645 -4.149089 -0.23660395 0.086597584 4.831174 11.155426 -12.660153 -2.1478794 3.234225 -8.36894 1.5847291 7.222952 -4.176056 -13.891864 3.4499524 -2.5542796 2.1803687 4.484933 3.4648514 4.690134 -7.1228037 -5.3746223 1.2329232 -0.94594383 -6.087965 7.824353 -1.9867268 10.874165 6.167907 -4.630722 -1.8093219 0.9343902 4.825693 4.730633 1.0990593 0.6927375 -3.0457032 8.491805 1.4668691 -8.692151 -2.1967068 7.052762 -1.8403476 -9.9001255 -1.9796019 4.5929985 0.6165864 -7.0543356 1.8090183 -0.22849023 3.286134 7.472233 4.0548134 0.74522513 -1.8120368 -4.3336124 0.8243089 6.6724277 0.6377219 0.96636677 -0.4196264 -0.7350223 -7.5535426 2.9551735 3.2751276 0.74160266 -2.2522612 0.75479114 -2.4124222 7.3703837 2.4997437 -2.4690742 5.5872817 2.1459057 -3.6330588 2.9921653 0.7659111 -3.0723736 1.1113735 3.1735845 -4.255 0.9495101 -3.840403 -8.342962 0.33112746 -10.882274 1.6695926 2.6322691 -0.020134889 -1.6459711 -1.1265609 4.7141147 9.367195 0.3674423 -4.4899025 -1.6478167 0.15654048 0.977391 -0.02480103 -2.0667837 -3.1119447 -0.14107981 -2.776618 -1.8289713 -1.1074294 1.8190432 -1.0752144 0.58462006 -0.45326084 -4.4262896 4.79678 3.6056857 6.2636023 1.0248561 1.5202796 -2.966904 -1.6234387 5.1499968 -5.8701262 -1.3675957 -4.9456687 0.65592706 -5.8990417 -5.5599575 1.6997625 -4.9846272 1.1113704 0.79859126 1.0971298 3.6245348 2.3278298 0.4338442 -3.3331962 -0.14779168 9.264646 7.9445224 0.5358822 2.5877461 4.6930623 3.2612631 -0.91809076 -9.039851 -4.8014917 -4.5164747 5.4216094 6.6631446 -2.25529 4.257104 -2.6019914 7.158909 2.759717 3.114157 2.2453687 6.6965814 -2.334824 1.9356458 -7.200555 3.8107705 -1.6204607 2.515232 4.6720686 |
91,853,333 | Beta-D-Glcp-(1->5)-D-Xylf is a glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a D-xylofuranose. | -1.1593974 5.895753 3.6875129 0.46778613 0.93235266 -15.63165 1.3207068 -0.6035774 9.769867 2.8135774 -1.1890693 -4.50756 -7.0985003 6.046139 3.5767946 -1.486318 3.8300624 -5.8731456 -18.688925 8.293314 -3.9128006 -11.30714 -8.18602 -4.053367 -7.47331 2.2868626 1.2948934 3.9864438 1.38675 -4.4464507 1.3000153 -0.6268061 2.8790653 6.561659 13.141347 0.07490082 -3.57712 7.136884 1.8706973 -0.061340384 -9.253104 2.457375 -1.2121489 1.377716 -2.2834508 0.6398238 -0.27584115 4.552631 -0.68964684 15.465731 4.950172 -1.9802952 7.0521383 0.0152523 11.074189 0.63596785 -2.9398205 6.5312047 -2.2994797 -1.2194037 3.0202856 -5.798463 0.38416344 4.1649475 -3.9408927 -0.65808725 2.523142 3.4736001 -1.4944353 -6.537246 1.1541282 3.7094626 -5.8660674 3.7598264 1.1680344 -4.37785 -11.304816 8.883671 -1.7398968 1.2929865 -5.502096 -5.754895 -3.4743772 1.5955082 3.0904622 -0.8247643 7.5504546 1.9944205 5.197513 -3.0855474 -0.571134 -1.0688121 -0.053636387 1.6020775 -0.4161209 -3.722245 6.777851 2.6648254 -0.09671653 -2.6315417 6.3700666 -0.22144993 -10.191578 -0.20393461 7.570672 3.4234333 0.44785953 2.3756254 1.8287592 2.4258883 -5.023184 4.490701 3.9659805 -2.3641062 10.944687 -7.186545 -3.6064327 3.0540159 8.079243 5.556984 7.4467235 1.879997 -9.456864 -3.051973 3.5705757 -14.394525 10.814915 5.845585 -9.449046 6.096166 -0.46923995 3.1323695 -7.721181 10.571445 16.50948 3.5547285 4.9488583 -1.8958023 10.522424 9.861678 -5.835608 0.6833385 3.4688773 2.595163 16.642847 -4.418091 -6.5372124 11.414303 -9.40674 1.9328929 7.8835244 2.574137 -7.2879677 2.4650826 -0.6475514 5.4213676 13.315371 6.9516616 14.02246 -3.5613475 -12.806967 1.3203499 -5.7889547 -0.95111793 4.386534 -1.8026897 21.509272 5.173764 -6.4437494 -0.028382793 6.045833 8.168315 6.102453 -2.4652133 -2.0810277 1.6589465 9.201034 8.243743 -1.7574252 0.09927672 -8.242127 1.5762069 -7.9140935 -0.35787368 1.3101085 -2.9557772 3.40028 -6.92693 1.6722039 -1.5757699 5.320943 4.027891 1.4959962 4.9243765 0.6769729 6.345865 0.92926466 1.1384029 1.423604 1.1683338 0.6912157 -0.8823481 4.036938 9.125875 4.1647325 -1.0070779 -2.4321995 -0.042648338 -0.24690866 6.0500636 2.218366 -1.3605573 -6.280802 -2.7987 -4.357179 6.2058644 -1.6210015 0.6898702 4.092567 -5.80476 -1.8569258 -1.9422694 -0.085596636 7.2279353 -2.6310039 -7.770133 -7.3898606 1.0184418 4.1127105 2.081549 0.91573966 1.6018461 2.7311423 2.2144625 -2.595312 0.3831883 9.119228 -0.084600136 -9.787178 -4.607957 -3.6267405 -2.6074858 -1.6417795 -0.5101658 7.0073094 2.0843587 0.8733401 -5.521774 -1.5062253 -1.5706134 2.2941613 2.8033726 -5.0501494 4.418139 5.974556 7.2091007 -0.21895409 -11.339064 -5.9309177 2.75986 -6.073222 -4.1901674 2.1726332 0.10149707 1.2777636 -3.3369732 6.0447617 2.7121565 6.072119 -0.4494243 0.39233512 1.2960901 0.3645777 0.023700505 11.384832 11.860168 -0.23107219 -5.1829367 5.2435904 4.723939 1.4091674 -3.0444508 0.9559758 -0.62079185 7.2307606 -6.554413 -4.5546103 -3.8879318 9.0273485 3.235818 2.3219564 -4.0859647 13.387605 -0.6111465 3.4827971 -10.152789 -1.2301517 -2.8914964 5.636189 3.3162076 |
129,011,091 | Lithocholate 3-O-(beta-D-glucuronide)(2-) is a steroid glucuronide anion that is the conjugate base of lithocholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a lithocholic acid 3-O-(beta-D-glucuronide). | 7.963581 8.156054 1.0490023 -5.297843 -5.8722386 -15.031508 -3.379911 0.4712956 5.7175255 10.26347 6.149863 -8.33709 -5.8463573 9.932276 0.9406357 -1.8714956 10.0878 -5.9694643 -15.773062 10.6114855 -12.369348 -13.470429 -13.80841 -5.1399775 -13.6864 5.2363033 3.6772892 18.543093 -0.40168017 -8.44571 0.3153564 1.0733147 -0.7402429 10.679159 18.850513 -0.65650606 -3.1607625 8.65265 -4.0610733 3.9845085 -11.256128 2.06558 10.411522 0.84983987 -3.5027778 -1.3527356 3.1318579 0.26641417 -4.0946164 12.940598 9.650645 -5.155951 9.66725 -0.17230137 9.833598 6.655864 0.81948125 8.888403 -3.9245658 0.35328698 8.030537 -10.530658 -2.5468535 12.721234 -6.6566353 -1.2079924 4.736837 5.257022 4.4794555 -8.434102 -4.6598277 5.983425 -9.958792 -0.40170434 1.8414507 -9.550318 -10.035867 12.6945095 2.9423978 5.55426 -7.730202 -7.135957 -3.307334 8.564638 5.4068065 -9.398536 7.391902 -0.73227227 13.672154 -5.810538 3.875305 -1.6571229 -4.9701195 4.3501964 -5.108926 4.0521717 1.3666029 1.6216519 -3.6483872 -3.5863967 5.4010844 -10.273231 -14.178881 -0.09144434 7.168255 6.573193 -9.958256 -9.337126 -6.2839594 10.40299 -12.083398 4.7987146 7.043901 -0.13872279 12.653199 -9.774408 -0.8952568 1.2266513 10.721223 10.76096 9.265438 2.9199572 -8.6836195 -5.5211215 8.291148 -19.345299 16.868702 8.481234 -10.050066 9.912583 5.5156093 1.3318981 -14.325926 7.7307158 15.353703 4.252414 9.750443 2.5754914 15.871812 10.693377 -9.150618 0.96509594 2.9045348 7.892263 9.168878 -8.482303 -8.43572 12.581181 -8.434579 1.9131267 -0.7284472 0.2858278 -9.2325535 1.4586053 5.8008895 -0.097298406 13.310016 7.4047155 13.428241 -4.4817386 -17.36809 2.7174768 -9.428408 -5.8494506 -9.883676 -6.8949614 20.001095 5.316271 -9.473119 -1.7410252 1.0125823 7.109604 4.095921 1.531341 -3.5817838 -2.964413 4.6996765 14.181464 -3.3844287 -0.57828647 -4.3037367 8.512462 -10.7064905 0.9164293 5.7314277 -1.6484159 0.4317739 -4.266168 4.7342606 5.098369 11.606541 11.511447 5.8025537 -3.8230107 0.2165978 5.3351736 7.233956 2.714466 3.174798 3.5375912 2.450808 2.004225 9.47398 14.382511 6.6323905 5.58056 3.1056943 2.0429187 2.1520352 10.848241 -0.28620526 -4.386757 -9.874715 -7.5728784 1.305266 5.165175 -0.8794152 -6.8911495 0.35401228 -0.6424108 4.5402446 -7.1713166 -5.8232718 4.820277 -1.8938341 -11.438794 -7.4356756 2.0154328 -0.77595735 8.550874 -1.2190908 -0.0045071244 4.4552193 0.04965657 3.1578474 4.4161544 10.341503 0.04381171 -3.8491325 -8.887639 -6.1874022 -2.9566464 -4.8714023 1.3434029 -1.6306655 -0.39401028 -0.3874345 4.2678847 -4.8005433 -6.803833 6.559832 2.022235 -4.9384694 6.29017 2.2513747 12.679652 7.621394 -11.388821 -1.4026113 3.7019737 -7.6321445 -0.27673125 -2.5386531 0.09133186 -4.6480446 -3.5540848 3.3112142 -1.9475101 11.146935 -1.6590945 -3.6474812 -1.115716 -0.14852676 7.935591 15.47087 3.8396094 -0.11224812 -6.6325912 -1.442395 -5.608608 -8.60535 -6.024626 1.0572411 -1.192499 5.1232605 -11.659814 -14.143714 -5.505568 14.833414 4.7272434 7.512553 -3.0580688 19.181332 -2.4213521 -2.7835245 -18.239777 -0.70855176 -5.0094686 6.8849354 6.4733915 |
90,659,084 | (2E,4E)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,4E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,4E)-tetradecadienoyl-CoA. | 11.297564 21.770359 7.7406163 -11.033947 6.6093 -25.561867 -7.2028584 17.756998 1.1382707 15.7544365 22.41773 -15.995117 1.3523449 7.1410227 6.078006 -13.5237665 6.428354 2.082108 -35.25383 12.133395 -22.123173 -19.350515 -17.873163 -21.137152 -18.900484 9.582982 6.2993555 21.554708 -11.031387 -17.898365 -1.1697512 -3.782207 0.8177364 17.278542 24.271296 11.0720625 3.3173974 22.068151 0.32311076 7.261355 -12.732121 -4.452843 -4.127415 -8.578181 -19.314865 3.1825752 7.0573974 -0.04134032 -4.6925263 7.305984 25.2962 1.1074926 14.939878 12.27763 18.232637 -8.590792 2.028714 -2.1743271 -7.8390546 -13.463618 5.4289103 -14.274524 7.9985094 17.392372 -0.01650244 0.23827812 7.794217 0.9665108 7.653658 -2.0866437 2.5255654 5.282109 -21.846642 8.364053 -3.343725 2.990441 -20.08023 10.330841 7.359765 7.4649596 -10.86966 -10.283775 -1.1271772 12.007659 3.1309898 -2.6424325 10.96979 7.9833875 20.267614 -10.956204 -2.059329 2.1054955 9.374889 2.0005803 -8.485017 -0.120704025 14.758449 -2.0655043 6.6828055 6.540668 11.928142 9.734279 -12.424378 -1.2907965 -6.0829196 0.48489 1.6451685 -2.0227444 9.665085 23.895107 -19.944042 -3.0642507 -16.173399 -4.9925094 15.466403 0.006819524 -5.778763 3.3008537 16.956884 17.163946 25.26716 -3.1901498 -23.05569 -0.30826187 14.585509 -30.870409 31.233742 20.046722 -2.2969832 23.55507 16.775745 -3.8285346 -19.093615 20.01862 26.879108 -0.2985536 10.126347 -0.1206403 30.916426 16.372137 -2.051948 -5.380173 4.993586 17.73302 29.997715 -28.829222 -6.933156 30.256128 -24.51216 1.442322 13.881449 1.1461306 -24.614866 2.8594863 -5.8627496 4.27013 16.852335 23.699942 28.092035 -10.883586 -17.545717 5.6213946 -20.546436 -13.336725 14.106781 -11.2901745 27.257198 17.229607 -19.704817 1.595228 7.576339 17.133104 9.269589 -5.3463764 -0.25304487 -5.8607397 28.358795 10.733673 -2.840002 -9.539746 2.8292203 0.2478092 -9.774657 -3.6454072 13.721407 2.165943 -5.0024433 -3.2467535 4.2547717 2.6921475 14.758984 18.11458 2.141054 -3.6795244 -5.7166142 6.653377 5.2896366 -2.2364483 0.35518354 -0.045408405 -9.46093 -10.030255 11.576611 17.354166 2.686458 0.5648228 3.700837 -4.6553483 14.221189 11.787306 -0.19490424 3.6432557 3.9315538 -0.50232077 0.8762758 8.496905 -5.0253057 4.710103 15.635469 -1.6159866 -3.7370167 -3.620175 -11.891061 8.609385 -23.001554 -8.098612 -6.581046 -1.3818024 -0.6657066 1.0402824 -1.0214406 14.417448 -6.0168757 -8.467144 2.0849373 0.74310005 21.059216 -6.7579203 -4.0394583 -6.680138 5.7945204 -1.6481476 -0.0758688 -9.004889 12.573817 2.6509354 3.2332914 -6.091538 -5.114386 3.8362138 16.109505 7.4749107 6.128472 0.535567 -1.7738625 5.66825 8.598661 -20.84999 -8.336058 -7.2618203 0.5998007 -10.616537 -4.267745 -5.5040298 8.3156395 -2.6982763 8.643921 1.7698863 13.478902 -6.8877616 -2.4348285 3.7261837 14.830241 0.60581255 20.247993 9.997055 -1.2345737 -12.180695 4.2793665 1.4168811 -1.070485 -5.0753164 -11.763205 0.61957985 16.476482 -5.2108307 0.8348979 -8.323863 10.446025 -0.6836113 19.578846 2.48516 15.431973 -5.868114 5.4393606 -17.414719 -1.8758368 10.081883 7.4218593 9.309381 |
70,679,209 | N-docosanoyl-15-methylhexadecasphingosine-1-phosphocholine is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine and a sphingomyelin 39:1. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid. | 5.768015 9.953768 3.395695 -14.686429 6.8589168 -12.034021 -4.467992 11.22071 -10.402412 6.765113 14.173396 -17.271023 2.2522879 -0.13757738 -1.4955733 -9.326045 -4.83746 8.794325 -22.803896 0.9888545 -12.889643 -11.380103 -3.1190908 -23.220255 -9.725493 16.11471 1.3240126 19.544357 -11.92728 -13.168559 2.1553159 -10.836797 -3.502817 11.966296 16.761438 13.666511 -9.033481 28.353857 -6.0826364 13.110108 -4.967454 -17.360956 -3.828949 -5.3224545 -22.447157 0.9156532 -0.76771474 4.0396404 -0.98136044 9.912411 16.629093 4.9417524 13.956507 8.300408 12.704621 -15.384882 3.494195 -1.509197 -1.3537927 -10.12678 -2.360455 -22.2349 6.6173573 24.2583 9.803196 2.806476 1.5691937 -2.8957386 6.880684 -7.2220273 -0.92019165 -0.014335185 -11.960487 11.285474 -3.5981102 3.3912883 -8.049914 10.862647 3.3622303 6.917691 -13.485494 -2.2261448 0.14197363 13.520055 3.0445464 -2.5045311 9.107108 6.5884666 25.866701 -9.92319 1.098947 11.033969 12.306459 -4.194616 -1.8918537 1.9815124 5.174148 0.993694 9.477887 16.07769 11.817091 10.063329 -8.318561 -1.3505393 -17.843979 7.6286488 1.2741284 0.43110782 9.089006 20.73115 -13.882585 6.571516 -19.522444 -3.3139057 6.6087866 2.4692008 -4.710165 8.04804 11.369486 19.30931 24.791054 7.0008135 -15.542716 2.17914 8.586321 -35.666 19.431547 25.88466 1.2237402 14.561158 23.669262 -14.157687 -9.775393 8.501735 13.407287 -4.741689 9.772506 4.586956 29.068361 -0.8271414 -12.765412 2.814479 2.1016097 10.887461 24.304146 -30.759703 -7.2885323 23.776672 -18.564135 1.0024601 7.499771 -1.4806597 -18.634293 6.469273 -10.657709 7.315873 8.72995 22.267818 29.990725 -2.5219877 -17.716675 8.293706 -13.188924 -16.13234 17.05291 0.67925376 11.285539 19.148521 -9.431933 13.889845 9.633085 22.442701 -1.7999568 2.0478323 -5.5992017 -3.5110238 31.737543 11.692994 -23.47839 -28.02266 2.9637125 4.6842093 -10.674499 -1.543578 15.271404 9.785251 -6.509776 2.5738053 9.325371 18.440033 9.311931 27.573599 -5.52048 -4.8893924 -0.5700507 1.8182954 1.5751648 13.522265 9.0575695 2.9166229 -13.464242 -2.6399393 6.94492 6.731691 6.5608616 -12.00874 1.7946198 -0.85659015 3.9210322 2.12911 -7.489558 -3.551893 6.826093 -16.470385 -3.1298838 0.9379449 -11.61493 0.6501237 18.894053 -6.611217 -6.9396534 10.892708 -9.826905 6.537847 -34.133034 0.8577561 -11.482473 -0.01922474 -10.965291 15.563681 2.3154376 6.377166 -11.531503 -10.27216 5.391756 -1.2235304 21.30101 -0.5380422 -10.372684 0.55884224 -2.415947 -4.1527348 8.157457 -8.079655 9.95433 7.5493417 2.0411186 -4.709564 -6.808153 14.458606 10.09522 2.1882389 1.1547325 5.366684 2.0638893 -5.894074 11.41169 -13.342319 -13.287365 -8.458752 6.203779 -10.795165 -2.5032716 -9.524773 15.350205 0.5546378 3.7396855 -11.479547 15.306306 -7.3876996 -10.478317 -6.751066 4.1460867 3.1646533 6.1948776 22.106207 -5.6709657 -8.391922 13.329518 -8.887122 -8.097884 -2.5208495 -8.280389 -1.4645537 18.644054 7.1139574 3.3612757 -1.2713902 12.301981 9.491573 18.508015 6.7187963 12.349378 -5.1661663 7.9282746 -15.286621 3.9044054 4.445379 8.740488 10.329913 |
134,160,290 | Ins3P-(3P->5)-beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)-alpha-D-Araf-(1->5)-alpha-D-Araf is a tetrasaccharide derivative composed of four arabinofuranose residues in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end), to the arabinofuranose residue at the non-reducing end is linked (3P->5) a 1D-myo-inositol 5-phosphate moiety. It derives from a myo-inositol. | -0.7029006 17.485306 7.694868 1.5541964 3.0809326 -38.094456 4.670457 0.7656124 23.686024 6.436637 -1.4107206 -10.128307 -16.55996 15.635359 9.043391 -3.5855746 9.826341 -12.70666 -45.334244 21.620287 -11.147848 -26.838 -19.88785 -9.052132 -20.013992 5.836342 3.0741458 11.128922 2.8501353 -10.536171 2.2900517 -0.5083286 6.411766 16.132744 32.737167 -0.7244823 -6.3025317 18.00258 3.2955534 -1.2912326 -22.09835 7.1445036 -4.840087 0.7786858 -7.465207 1.331502 -0.17324868 9.578848 -1.782179 34.862812 14.301497 -5.141893 16.891254 1.3780636 28.594067 0.27796394 -7.24405 14.844624 -8.274998 -3.8782082 8.148653 -14.092595 1.669242 12.488867 -10.037294 -0.9456124 6.1174693 7.668136 -0.99187803 -14.550039 2.1679661 8.868719 -16.81567 10.64379 3.0915005 -8.61238 -29.243114 21.84239 -3.237514 4.47741 -13.761123 -13.897687 -7.7952504 3.6006067 6.2503195 -2.1750426 18.431656 5.3490973 13.199698 -7.939066 -2.2102866 -2.902526 0.8768927 3.7901914 -2.8504002 -8.373659 18.582558 3.9011414 2.3683052 -6.463125 16.790144 0.89908206 -24.65706 -1.0435472 16.609432 6.917682 1.880185 2.937727 4.8087797 8.0150175 -13.13269 10.054185 7.5860524 -3.6577795 26.342625 -15.541119 -8.552422 6.5469418 20.129282 12.446846 18.378727 4.527807 -24.69329 -6.414243 9.263207 -35.53016 28.055382 14.669371 -22.134323 15.888814 0.009726193 6.896083 -19.331459 26.035997 40.753323 8.19526 13.20603 -5.001179 24.487856 24.33675 -12.421808 0.9033842 6.3939066 6.1302676 40.20237 -11.272785 -13.921863 28.965506 -22.79834 4.9606957 20.033468 7.0003824 -18.660725 4.8970284 -2.1807132 13.924546 32.72567 18.471954 33.591595 -8.882458 -30.542953 3.328899 -16.47381 -0.40413538 10.37029 -5.4910717 51.872196 12.339333 -17.343628 -1.0989802 15.860168 20.296978 14.9134 -5.7382836 -4.5804033 2.934058 22.471607 18.78801 -2.6266844 0.9434508 -19.51596 4.1028705 -18.103994 -1.2213011 4.177726 -6.6098475 8.72564 -16.376028 3.864912 -4.5929546 12.09272 10.716417 5.0424027 10.33146 1.7870141 14.724434 2.433394 1.3698311 0.82671833 2.691616 -0.19760711 -3.2070413 10.855577 22.44206 11.575493 -0.32605228 -5.7137403 0.2909146 0.29258555 16.409609 5.495795 -3.9630795 -15.355296 -5.5717716 -10.52342 14.719881 -3.8723524 2.4885585 11.226078 -12.578132 -5.69524 -6.0983825 0.07775727 16.260534 -6.153003 -19.53262 -18.15268 2.6996129 10.546323 4.808661 2.3823874 5.3793516 5.6758814 4.4064856 -5.8455963 1.4059279 23.111288 -1.4576879 -22.58888 -10.91606 -7.3209376 -4.779993 -2.6641035 -2.208928 17.411707 3.507695 0.9343021 -14.173845 -2.4398792 -4.566851 5.0180893 5.922665 -10.377273 10.2822075 13.0693 18.578909 -2.062864 -28.154423 -13.179468 7.56063 -14.197426 -9.097544 4.846411 -0.9391107 5.324502 -7.9959555 13.8069315 6.4789977 13.7702675 -2.0959277 1.0788369 4.085266 2.471356 -3.2242699 27.990822 27.387627 -1.9971846 -15.2974825 12.377502 11.107322 5.925776 -9.161104 0.13108715 -1.1679294 16.42419 -16.589193 -9.369115 -10.5946665 19.51681 5.025411 4.9544125 -11.313565 30.682627 -2.174473 8.392982 -23.1503 -5.4897118 -6.364802 13.642191 7.6362977 |
69,421 | Hexadecanamide is a fatty amide that is the carboxamide derived from palmitic acid. It has a role as a metabolite. It derives from a hexadecanoic acid. | 1.7788192 2.3041904 0.34131724 -5.217385 2.3006985 -3.6521049 -2.5910306 4.7817025 -4.765978 2.9975507 3.7685351 -7.4646673 0.7952484 -3.8506198 -2.3402774 -4.37069 -1.3321221 3.1654959 -6.9053655 -1.2431593 -3.9158373 -2.5075402 0.19195472 -9.594876 -1.0202116 6.163862 0.34003425 5.7114983 -4.4903674 -4.4812894 0.6564863 -3.8951786 -0.30267888 5.10775 4.330565 3.4909742 -5.137935 10.287039 -0.76564306 6.339113 -2.4907866 -6.532504 -0.44271946 -1.792185 -8.486487 -0.5185299 -2.798801 2.834259 -0.54727715 5.0337844 4.3211546 2.793848 3.9160635 4.6907473 2.7853575 -5.152403 1.7085494 -2.2008553 0.25875205 -2.7548733 -1.1777042 -7.6846175 0.97615725 8.419412 4.0896254 0.79980326 -0.39555767 -0.38271287 1.6933796 -0.96553147 0.02288118 -1.4502172 -4.1502852 3.7928188 -1.4831433 -0.22904548 0.073024064 3.5333672 0.9710969 1.8886702 -4.93383 -2.0726154 -1.1405349 5.987411 2.2934027 0.035962194 2.4621732 2.3174767 7.9520116 -3.8738773 1.3206557 5.9590373 3.3512104 -0.51063126 0.24038202 -1.0631304 1.029528 -0.56825495 3.681988 5.8284807 4.1076436 3.4372544 -3.7496743 -0.022517778 -6.266195 3.929436 2.4165304 1.063559 2.5087638 6.760905 -3.1064305 4.860439 -5.824047 -1.0336871 1.5325655 -0.90487486 0.7377769 2.789073 4.2823896 7.176502 8.101797 2.6250188 -5.4290175 -0.30227554 2.0694644 -10.085796 5.075271 7.3512254 2.2528765 4.1014214 9.378171 -5.609074 -2.9930532 3.7931328 4.543604 -2.04455 3.53377 2.8581808 10.251407 -0.35329056 -4.9993153 0.28748202 0.21022272 3.6837852 8.150055 -10.527044 -4.5051894 8.444956 -6.5994315 1.1891959 2.4591668 0.24037479 -4.6311235 1.8614907 -4.193831 2.3491619 4.9849186 7.739959 10.828553 -0.7560674 -7.632682 1.1346767 -4.172608 -5.999811 5.8858914 0.42596593 4.716516 7.4064217 -3.7463217 4.9966936 2.1260216 6.513007 -0.8481832 0.96470785 -1.3880235 -1.3247368 9.728382 4.089433 -9.482426 -10.598079 1.4118165 0.870258 -3.5060194 0.8548012 5.844586 3.4123993 -2.1768632 0.3746146 4.414583 7.2463374 3.0235245 9.45759 -2.4529781 -0.561573 -1.8976533 1.277905 0.94309515 5.79053 4.4430585 1.3291042 -5.874587 -1.546387 2.0938468 3.0098732 0.45327908 -6.3171916 1.167061 1.0970598 0.12906922 1.116345 -3.2710624 -0.26264614 4.191695 -7.1338763 1.3446014 -0.824023 -5.9461412 -1.5673629 6.1560464 -2.344588 -2.1897707 3.954443 -4.6447406 3.49521 -13.882997 2.1982014 -3.7648208 -1.0806273 -6.108055 5.927718 -0.69999987 1.1356586 -5.514991 -3.470195 0.48252323 2.0649889 9.242551 -0.078471035 -2.0475721 1.088781 -0.43753275 -1.6690565 2.2278063 -1.193131 1.5178851 1.6273819 3.130797 -1.4252784 -2.7587278 5.4573092 4.944248 -1.6026734 -2.2678897 2.2215946 1.1881466 -0.5942936 4.5056396 -5.7643633 -4.995965 -4.5737677 1.2242149 -4.9225616 -0.5297898 -3.1036043 4.715809 0.08278727 0.4342439 -4.470099 6.2285805 -2.1211615 -5.084335 -2.8117528 1.9835619 2.2481122 -0.46634573 7.3346295 -3.219753 -2.9338794 5.1558695 -3.6373148 -4.0711904 -1.6140198 -2.094282 -2.839358 6.0832567 2.574112 1.5333138 -0.27792436 4.2882323 3.0150044 7.0213914 1.5243258 3.8002124 0.40335286 2.5468674 -6.073242 5.257744 -0.006824434 3.140505 4.9894743 |
5,280,953 | Harmine is a harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7. It has a role as a metabolite, an anti-HIV agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It derives from a hydride of a harman. | -2.1123753 3.7592962 -2.2687225 -1.1022978 0.7419503 -4.166176 -4.908782 2.0895824 -0.8183431 0.6033177 4.3644032 -5.921073 1.3614689 10.707377 4.075355 -1.3500589 2.9007685 0.55063057 -8.134054 4.451433 -3.8698883 -1.2261683 0.36888826 -3.955085 -1.348482 -0.9966343 -1.1177704 6.2177606 -2.3472264 -2.226831 -0.2241705 0.15889356 4.0937104 3.489465 1.1375779 3.9093723 1.3504668 2.4096992 0.59017366 -1.0520005 0.8111628 2.6990778 -0.50680566 -4.498106 0.4547464 -2.5964825 6.478093 -3.358821 2.0385869 1.6744072 3.8961158 -1.9356214 2.457528 3.5013986 -1.0339789 -1.548903 -2.2268643 -4.739676 -4.362141 -1.1791782 -2.2292902 0.59817004 -1.4036764 1.604136 -2.0601673 0.24188516 -2.167978 1.4212353 -0.65290576 1.676989 0.4721276 0.9805981 -2.0023017 -1.0014398 -1.9148219 -0.5434352 -4.3578067 5.6781216 5.4916053 6.9154253 1.4759921 -2.7443283 1.5356424 0.51065946 -2.136634 0.37152648 0.5769439 -2.2504265 5.002552 -2.5987687 -3.2866473 -3.829268 0.7416993 0.13055868 1.6320578 1.7805107 0.2620843 0.38700074 -3.656433 0.00019307435 -2.687431 -4.063543 -4.624063 -1.9483043 3.4010472 0.66679716 2.3064647 -4.710687 0.6288503 1.7264423 -1.9370252 -3.0055978 -4.210627 -2.3135455 6.1751885 -3.5272834 3.8047397 0.63041043 2.1442394 4.7465944 2.698748 -0.83623445 -5.477018 -0.7297925 6.6687546 -5.1221075 5.6828957 2.717323 -0.2790447 2.4348018 4.451882 0.7561383 -6.944688 1.1000051 7.3866568 2.856354 -1.6236745 -3.9148755 2.1713128 7.0002646 -2.7355635 -1.2542078 -1.3011096 3.8839095 6.789838 -4.6203437 -0.7844061 0.893812 -5.3998947 2.1575832 5.917885 -1.4281929 -12.176339 1.3414514 -0.93621105 -0.6821021 3.9045537 0.28256768 1.341455 -7.4063306 -0.88255274 0.71353215 -3.6051538 -2.9728508 5.0118804 -4.3406115 6.1918063 3.520517 -1.4753561 -2.1607573 -1.1193496 -1.4450184 4.718288 -2.0037024 2.8610466 -2.7645028 1.398294 -0.29302925 -1.5598242 0.72326595 5.614983 -1.0285175 -1.9203202 -2.1498992 4.3544617 -2.9416916 -5.6894784 2.9685688 -1.1823171 -0.9356789 7.047575 -1.8100909 -0.4570498 -2.1580095 -3.647722 -1.3176143 1.5172014 -3.3466263 -1.4358951 -1.9719174 2.6413112 -6.232578 2.1265981 1.4783493 -0.47901222 3.4495556 -0.18214382 -1.3548834 6.386968 2.5308754 -1.4460027 6.477048 1.8355068 2.5685482 4.797596 1.9748205 -0.72973675 4.2762294 -2.0000122 -1.7413014 1.6082616 -8.918269 -4.9575877 -3.1773868 -5.373182 -0.4692623 6.1573877 -3.6252587 2.3758883 -4.4148397 0.7385546 6.738387 1.6659572 -2.9876575 -1.741643 0.47064775 -0.93224114 -0.012726344 2.2390125 0.09242858 1.746872 -4.868818 -2.540805 -0.532096 -0.07505299 -1.7908297 3.8236232 0.7697339 -2.2659457 1.2403481 1.2286195 2.745067 4.507236 -0.8998823 -3.7427118 0.17343387 1.9575875 -4.3761954 1.2824265 -4.826261 -0.76435065 -2.4416423 -6.0982738 4.3549805 -6.1947207 1.2494707 -2.4820242 0.42517546 -0.31206965 3.0511436 2.2108805 -1.321224 1.1406231 5.8560243 7.9744654 -4.3571424 4.132617 3.6921763 1.0124776 -1.7337468 -5.224472 -5.9224753 -4.7807646 5.3468823 2.7219913 -3.6264389 3.0425498 -0.18072373 3.3161356 -1.7703774 1.0445414 1.8429921 5.7777114 -3.4182978 1.5734543 -2.1222265 -0.32623568 1.3619541 0.5039724 2.5568383 |
13,935,024 | 9-ribosylzeatin is an N-glycosylzeatin that is zeatin in which the hydrogen attached to the nitrogen at position 9 of the adenine moiety is replaced by a beta-D-ribofuranosyl group. It has a role as a cytokinin. It is a N-glycosylzeatin and a member of adenosines. It derives from a N-ribosyl-N(6)-isopentenyladenine. | -0.9455201 8.5322075 1.4357508 -5.005715 1.9871914 -11.786911 -5.732693 5.8766427 4.812364 6.6538725 5.7363453 -9.899387 -3.2497425 9.488093 5.6420617 -3.3367589 3.4520574 -3.1293044 -18.429384 4.267867 -6.575528 -7.396192 -11.7977 -6.094607 -7.2701726 0.4224603 0.45507702 8.38671 0.0998888 -6.888895 2.9819667 1.2747979 3.3254914 3.2511444 11.559808 2.1255033 0.05270318 6.783818 3.9388163 -3.1553946 -4.4408293 -0.25615653 -2.0031946 -1.6364425 -5.4017034 0.118933514 2.3223135 3.0749028 0.40407544 10.056537 7.1420364 -2.7667427 7.049701 5.073228 7.2364326 -2.3661706 -1.4262537 -0.24690694 -3.5606246 -5.1201663 1.6692483 -4.813962 3.2739797 3.1005201 -5.391435 0.5731498 1.8259789 1.0996549 0.4809393 0.306139 0.6077181 1.6722465 -7.7916837 1.6988249 -2.5401132 1.2325287 -7.8369074 7.2473683 2.1689422 0.94671863 -4.045022 -4.0171885 0.4520367 5.1573815 1.812926 0.3889361 6.9127173 -0.009194255 6.5248814 -5.9072514 -1.791966 -2.6929283 3.2629292 -0.89434826 -0.28832215 -1.8271197 3.9458895 1.319657 -1.4479635 -1.0484848 1.9974394 0.10189629 -9.214159 -0.9206701 4.395626 0.56439143 1.9798057 1.7234755 2.3437726 6.9236836 -5.9882984 1.2720623 -2.6614492 -4.110714 8.883461 -6.397215 -1.8277972 4.244073 9.581636 9.600033 9.138986 -0.68814147 -10.020236 0.45141762 6.9702196 -10.392249 15.144429 6.222744 -4.223474 7.80454 2.7048767 1.999162 -10.355002 10.766208 15.780225 2.5028331 1.6699481 -2.736709 14.523813 11.295531 -2.6848993 -2.0901065 4.3724194 8.094355 11.692908 -10.332364 -5.851332 11.060684 -14.145738 1.6823905 6.8456693 0.16318038 -14.090338 3.095179 -0.8336816 0.16280867 11.3748045 8.796487 12.437326 -6.1624346 -7.6134615 -0.45083007 -9.469514 -5.678551 3.3935013 -5.915359 17.026287 5.6227655 -3.9880767 -1.1129054 2.17871 0.76470464 8.349354 -5.168601 0.8670381 -1.6893631 5.789049 2.864503 -0.066524535 0.77459383 -2.2333524 -0.6206493 -2.2667835 -2.150789 7.6854224 -2.2338994 -0.47593284 -2.5842276 -1.0550054 -3.2816546 9.410754 1.3567386 -0.19785385 -0.9210363 -2.5404253 3.1536655 -1.3016751 -3.1460526 1.5708349 0.17163473 3.3799896 -3.0252829 4.9338756 8.464368 0.8318998 1.3237144 1.2194581 -5.189614 5.3686004 5.1432185 0.78090775 4.468672 -0.15957293 3.1053739 0.49217278 6.768356 2.5792892 4.3080072 2.0344846 -3.4418252 0.3704842 -8.541811 -5.5516367 2.909504 -6.6113844 -3.0397418 -0.99201334 -2.5307531 3.8868952 -2.5405717 -2.868868 3.3385854 -0.34899288 -1.4736534 -0.6780696 1.670183 6.3391166 -0.6452301 -2.8889363 -4.1398764 -0.12184019 -4.6377153 -4.2751756 -2.2425191 4.332109 2.2084575 1.2550108 -3.368266 -2.8553553 -0.3284098 5.530275 4.020437 3.9345677 0.39534926 0.9661931 3.371144 0.7376957 -11.839819 -4.6745133 -2.7184777 -5.7440147 -6.231886 -1.0553777 4.2245092 -1.3926716 -0.13609733 3.1628084 4.065112 2.827504 0.303488 -0.23147698 2.7809842 3.9236906 1.7025528 12.744478 3.5335732 2.8484488 -2.578602 2.0118527 3.3007932 -1.7511477 -0.96313363 -0.79965365 -0.44115102 6.0129313 -6.8247757 -3.030012 -4.4595656 6.5430727 -0.83480895 5.0974264 0.86026525 9.211164 -2.1080518 1.6635041 -8.0843315 0.20174071 2.0202186 1.3824993 2.3080256 |
5,280,970 | (Z)-1,3-dichloropropene is the (Z)-isomer of 1,3-dichloropropene. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene. | 0.67800343 1.8865843 -0.57220364 -0.53471935 -0.66692245 -0.12504938 -2.091969 -0.6081385 -1.9899542 0.43016046 3.2394426 -0.2786224 0.9142283 -0.43330234 0.25970954 0.20493324 0.89815354 0.6315119 -3.1102622 1.3842052 -0.87097204 -0.732032 0.007255938 -1.2587916 -1.6524062 0.6923657 -0.5147137 2.3879015 0.54117227 -1.4019878 -1.1547066 -1.3163191 0.8161705 1.7470229 2.0812109 1.7068634 0.73179364 0.9312925 1.0939659 0.2949304 -0.5397547 -2.142289 0.1833738 -1.1673645 -0.76943755 0.19262896 0.6146057 -1.7667315 -1.1530533 -0.3348847 1.1386958 0.81886876 1.8191158 0.94006747 1.1678959 1.2625834 -1.6056405 -0.2712581 -0.657177 -0.42067933 0.01848098 -0.38492978 0.39849713 2.5145662 -0.019535542 1.0338119 0.9417104 0.31345424 0.60962653 -1.0480038 0.7713958 1.8105148 -0.48030764 -0.42434478 -0.5378741 0.711275 0.23795213 1.5358384 1.5938123 1.282016 -0.04629209 0.12881689 0.8718839 1.2528774 0.1728659 -1.3287988 -0.5261822 0.5018249 2.5757222 -0.5445172 0.5232085 -0.06285216 1.0393339 0.10322377 -1.400697 0.90800846 -1.0934435 0.2865197 -0.59341294 0.43852666 2.1601639 -0.16926733 -1.2693967 -1.0243272 -0.6560079 0.7061821 0.08957727 0.23764044 0.16658767 1.8029866 -0.4304535 -1.2580549 -1.5277607 -1.2968307 -1.0309658 0.62349206 -0.912889 1.4267609 -0.28230515 0.7575714 1.4948647 -1.7497768 0.3590687 -0.026674131 0.941904 -2.4566088 1.3285404 1.3689454 -0.2325784 1.2251449 1.7191119 -2.3871093 -1.8613844 2.1162736 1.3608454 0.22135572 1.056403 -0.46558666 1.8024087 -0.28737503 0.794227 0.6588721 0.48722523 -0.17746794 0.7462799 -3.3186343 -1.3260194 2.1691256 -0.93635535 -0.72096467 -0.46953136 -0.43796518 -0.7959385 0.013785325 0.4042021 0.3132843 0.84809077 0.33414042 -0.049057923 -0.35693172 -0.8732173 0.63043606 -0.60921776 -0.53803205 0.60702384 -0.8040775 2.2505462 1.9200724 -1.4148005 0.7506768 -0.90464324 0.60878974 0.48019448 -0.1660248 0.5855267 -0.92920303 1.4790047 -1.4008639 -0.7357846 -0.56144184 0.60057074 0.75876826 -1.2215039 -0.7074497 1.1318133 0.9679264 -2.1082397 0.6188276 -0.056331277 0.38709682 1.4674386 1.9752898 0.39414594 -0.5850445 0.35508728 0.7135861 2.047357 -0.9065139 0.5209843 0.18161552 0.5064846 -0.637753 1.0434773 -0.03987027 0.7303868 -0.7133361 -0.29209235 -0.80148417 0.32714128 -0.6635069 -1.5469494 1.57496 2.3983848 -1.620473 2.1418314 -1.1708676 -0.42824587 -1.1897308 0.18493646 0.961972 0.9288182 -0.10026422 -0.83524954 0.28425398 -1.6438417 0.731201 -0.53693485 -2.4885364 0.42181563 0.16862959 1.7102143 0.7803965 0.88298845 -0.061638452 0.53195643 0.17069152 1.2239977 -0.29558623 -1.4622246 0.58773595 -0.6445986 -0.8747148 0.22891824 0.9215519 -1.4925392 -0.13149267 0.5404131 0.51989764 -1.9719263 0.7092703 0.6445845 0.41431186 0.6473471 -0.05961615 -0.13422675 -1.4407085 1.6085584 0.5399981 -0.56038666 -0.9360131 0.76208395 0.4779808 -0.24397415 -0.40800506 -0.25342846 -0.62511194 1.1494836 -0.71067405 1.3126932 -0.07722682 -0.90038 -0.78847104 0.63689584 0.79945725 0.9308558 -0.26103893 0.07737528 1.195181 -0.29452604 -0.92599994 -2.0928822 -0.025338808 -1.1648085 1.0118148 0.6041914 1.7122221 0.13417852 -0.61932313 0.12126103 0.7514937 0.5561982 1.0442138 -0.34846354 -1.1292636 1.8900732 1.3828024 0.80572534 2.0284553 -0.13697764 -0.13322173 |
126,843,518 | O-succinyl-L-serinate(1-) is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-serine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of an O-succinyl-L-serine. | 1.5478151 3.1837943 2.5981705 -4.2173963 -2.6505392 -6.038896 -1.3820834 2.9328864 -1.0381627 2.1780348 4.0082293 -2.4886134 0.17720303 -3.2185943 -2.732992 -3.5285246 -1.3975341 1.0639253 -3.2021136 0.6734658 -5.258668 -3.881047 -3.3469543 -4.5274096 -1.1032832 2.3273084 2.1876755 2.3169096 -1.5657638 -4.6481304 -2.045947 -5.8368793 -0.36898166 3.2606347 2.7945445 1.3725898 -0.1988988 4.1225758 1.1624746 6.1132593 -2.8966901 -2.5466545 0.12888885 -1.258626 -3.8856537 1.7719827 -0.0626207 1.7023518 -3.0825155 2.512401 6.1842628 0.5414358 2.9343855 3.5914228 3.2115293 -0.38425994 2.3102882 -1.5719441 -2.0744367 0.36576152 0.5256065 -2.2597806 0.58048385 2.3484955 -2.0235596 1.753244 2.6797674 -0.9447562 3.6534972 -0.14692418 1.5268968 3.1780655 -3.835895 -0.9420321 -4.0641446 -1.1416594 -3.883538 0.11619534 -0.38498822 3.3986337 -2.6342335 -4.3364625 -1.3777407 1.386236 2.0160189 -1.6633105 0.4267798 5.6327925 0.6490958 0.8800958 -0.5812398 2.2145774 -0.49565387 1.6306187 -2.966425 1.3154851 2.2809525 -0.959417 -0.71098995 -0.6159501 2.0851977 -0.2780868 -2.778006 -2.8227463 -4.0712 -1.0701687 -0.22501396 -3.078123 -0.039785173 2.3785846 -1.1994857 -1.794745 -3.5432646 0.9488274 2.1670396 0.4933986 1.3497127 -0.051149815 2.792627 1.730947 4.6272416 -1.6164987 -3.061777 -2.162449 0.51584226 -4.498771 4.5084558 5.6182213 1.1006893 1.1950749 4.4285626 -0.7900162 -3.1325853 1.9527912 3.2220814 1.5657324 0.8126103 -0.41448918 7.8134975 0.23263663 -0.99639356 -0.62266594 0.569466 4.897846 5.8161316 -5.8507543 0.5743954 3.7397685 -1.4699097 1.3969508 0.70346856 2.036758 -5.1955504 -1.6972324 0.7367747 0.77085227 5.206471 3.250981 4.8580985 -0.5448868 -7.412435 2.0367286 -0.9782617 -4.423013 1.665594 -5.5188217 4.5682096 2.5102773 -5.156293 3.7631536 1.4934953 3.0603569 0.451335 -0.12799805 0.5700874 -1.399264 5.930713 3.3316717 -1.7069507 -5.961128 4.538684 0.31779414 -3.5888524 1.721307 1.8059493 -0.3094892 -2.8737876 2.0858476 1.3642483 3.7348218 4.2607307 7.0821557 0.46075034 -0.85380447 -4.395601 0.3322717 1.8467753 3.1587481 0.8599132 -0.5900563 -5.821345 -0.19094187 1.5898732 4.2401834 -0.67013526 -1.1278778 2.3100145 1.7014388 1.6653062 3.3758543 -1.5280274 -0.816123 0.023509726 -1.7702787 2.3059483 -0.23762056 -4.1540103 -2.6351242 3.7898946 1.3341947 0.51075315 3.3062925 -3.5469983 2.8487856 -7.015302 -0.35627106 -0.39181906 1.3704855 -4.1227036 1.9516953 0.16839755 2.7847023 -3.5431547 -3.1473644 3.0104141 0.31054682 5.4178014 -1.3112719 -0.8918258 0.54163146 3.123954 0.8041657 -1.1577867 -1.8658894 2.0747128 -3.0089319 -0.66658354 2.621004 -2.6669297 2.0444946 4.5819993 1.4656115 -1.0868305 1.0931038 -0.49258924 -0.18639508 3.8972657 -4.7673073 1.2444735 -1.735381 2.5376987 -3.5702841 1.7975613 -1.5663885 1.3642447 1.4957752 0.4727876 -0.1377789 4.6626577 -2.492384 -2.3344288 1.5196667 4.915905 4.398955 4.2149305 2.0269594 1.0454038 -1.6320521 -2.1885731 -1.3273239 -2.407149 -0.017333299 -2.580931 -1.9031668 4.648069 0.28389946 0.6557993 -1.1749686 3.0788984 0.15125984 8.60889 1.6860275 3.881857 -2.3995147 0.53294814 -3.690623 -0.42511392 -0.3496002 4.991366 2.3213005 |
91,666,352 | Formononetin 7-O-rutinoside is a 4'-methoxyisoflavone that is the 7-O-rutinosyl derivative of formononetin. It has a role as a plant metabolite. It is a rutinoside, a disaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin. | -3.5251338 10.193112 1.5165021 -2.698793 1.3475133 -22.344635 -5.635367 2.1535368 7.724928 3.6105804 5.0901 -10.992037 -8.251124 17.156975 9.001118 -2.7361486 7.852065 -5.505422 -29.156483 12.970899 -8.809732 -15.601111 -8.231467 -9.4165535 -7.2071037 1.4983153 -1.2190706 11.244242 -0.88103354 -8.005926 1.5004003 0.27156916 6.5937133 9.067048 14.319177 3.6193047 -2.633319 9.917121 1.5614604 -1.3655758 -9.688666 6.2051225 -1.1735394 -5.7656994 0.46904874 -4.7516427 6.9146886 -0.6566014 0.4776497 19.546814 11.552383 -2.309064 10.494641 2.7152634 10.228619 1.4447668 -7.1838136 0.7143006 -6.8383493 -0.38612068 0.6127817 -5.8228884 -3.5692687 5.201556 -5.160161 1.0977404 2.6554184 4.068323 -1.6363707 -2.7677739 1.0715113 3.3292835 -7.4502535 6.2012815 -1.0127095 -7.328554 -18.636677 18.19027 4.9660983 9.745616 -5.5924172 -10.112657 -1.8558989 1.3422124 3.4730601 -1.8956462 6.6026835 -1.2260777 13.41412 -7.4190183 -3.8992093 -8.296761 -0.6891805 1.7870604 1.537224 -3.330005 7.7954097 2.5211618 -2.958552 -2.5795975 2.9709663 -7.02499 -15.147789 -2.287325 13.268448 6.1142073 0.98527956 -6.3652663 3.083202 3.926267 -8.857926 1.5426905 -0.94396025 -3.3639424 18.354563 -11.116059 -0.30388653 3.5224748 10.425499 10.492952 10.354557 1.1820042 -12.751055 -4.3420067 11.696167 -22.203844 16.715172 10.626204 -12.8303995 7.391228 3.4056005 4.0516233 -14.320277 12.656183 24.75489 8.473435 2.256648 -7.021839 10.11022 16.96817 -8.409225 -0.8290409 0.7926736 6.385205 25.692253 -9.959889 -6.8927817 11.852644 -14.933228 2.8504133 17.108912 -1.3386946 -18.670008 4.9623156 -3.806043 5.6644344 17.211077 6.423831 15.0819025 -12.710289 -14.612227 1.8234909 -8.085602 -3.6035705 12.937741 -4.070193 30.685328 10.445423 -10.036912 -3.6111765 7.514517 9.035317 10.969184 -3.76395 0.317295 -1.7323049 11.862598 7.871707 -6.66098 1.5618241 -2.9690633 0.8211693 -14.951399 -3.3056965 3.97431 -4.163709 -3.7539747 -2.93912 -0.38933098 -2.1221988 10.862917 0.52717423 2.6076317 4.4398174 -4.2093167 1.8947351 4.562916 -0.016810924 -0.59649384 -0.1324256 1.4196452 -9.575635 5.39793 12.582102 4.498345 1.4705818 -4.7390265 -0.70542943 5.202548 7.7453713 -0.6839924 4.139046 -4.86728 -1.9115545 0.65101445 8.752979 -2.5360892 4.876888 1.6910126 -9.078689 0.99030364 -11.256 -6.525564 2.3040874 -8.012404 -7.419311 1.4317718 -1.6103846 6.926745 -2.2862003 2.8595963 10.996014 5.67356 -2.08772 -6.930429 -0.5449733 6.299544 0.6343348 -8.961034 -6.3480453 -2.8782496 -8.492639 -6.215438 -0.4888602 6.700279 -0.85084295 5.854248 -5.880597 -5.6098647 -1.0957118 2.923408 7.469359 0.15116899 3.7416673 1.2948725 7.795589 2.9631307 -15.507711 -3.8272195 -3.7981272 -8.612363 -6.9238415 -3.6449187 5.6266327 -5.9934144 -3.304564 2.2910585 3.1735346 5.614314 4.552356 3.5021863 -2.5288556 0.74562377 8.292528 22.216864 7.860388 3.0615726 -0.12638572 6.615143 4.0815296 -7.459564 -11.539845 -4.2711616 8.372784 10.114183 -9.913593 -0.871439 -5.0450425 15.8443575 3.882217 2.1624484 -2.3187134 21.575779 -3.798733 5.774125 -14.299897 -0.2710542 -3.7777925 5.6536264 8.808991 |
5,460,761 | 2-aminoethanesulfonate is a 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a taurine. | -0.25470874 0.26497185 -0.41819185 0.18500878 2.1546595 -3.4065359 -1.7327977 2.693627 -0.57062787 2.1548855 2.5567856 -2.4119227 -1.8130984 0.5684527 0.35525593 -2.5498142 -1.5093057 -0.6091217 -3.4578707 1.042267 -3.5138435 -1.3841401 -2.0919187 -2.2095034 0.41515535 0.43677586 0.26833522 1.0062863 -2.9732342 -1.0704908 -1.5440867 -1.2353476 -0.68649036 2.5292861 0.30145696 1.086039 -1.4820539 2.6838834 -1.2024807 -0.025127083 -0.662373 -1.5573868 1.1153104 1.8730884 -3.2216382 0.83588195 1.2915763 -0.09228167 -1.707246 2.1825488 0.085834205 1.0059382 1.9496869 2.0042727 -1.5166647 0.51785964 -0.29565567 -0.053975537 -1.308748 -2.6621416 0.64588326 0.6559781 1.1897435 -0.53824246 -1.6837726 0.33793923 0.9405582 0.6270686 0.31281537 0.513309 1.4911287 -0.45159027 -0.648281 -0.26806307 -1.2854264 -1.8671366 -1.7687857 2.627778 2.6449952 2.9689178 0.17980975 -1.5961413 -1.8291018 2.0187564 0.06274451 -0.6133314 -1.6749705 1.9049021 2.9606614 0.7489273 -0.1891585 0.75314087 -2.5949829 0.9091836 -1.487338 0.6078744 2.465596 -1.4606477 -0.51745415 2.7178628 -1.9520446 1.7123963 -2.018863 1.3096815 -0.21625648 -0.1687566 -0.25605288 -1.412909 1.5081586 0.98011506 -5.035089 0.2172883 -0.36423665 -1.5235939 1.5429889 0.06870082 0.6083916 -0.045744292 -1.0844759 4.507847 2.8019733 0.3808935 -3.2382631 -1.6831267 0.5678579 -1.4378557 2.8487618 -0.050190665 1.0873643 1.7046713 2.6147528 -1.7510408 0.4838447 1.9972908 0.5405414 -0.846985 2.6035135 -0.8196912 2.6393955 1.554564 -2.0346746 -0.014579147 1.0955192 0.86650205 3.6699708 -0.58313054 -2.7971525 3.8000026 -1.2769986 -0.0824645 2.1786852 -1.293434 1.4596525 -1.5947968 -0.49849465 0.6314113 2.2025619 0.35675317 1.7621949 0.49883446 -0.74048835 0.12146679 -3.0025272 0.3784247 1.2470869 -1.5998852 1.5242754 -0.07904876 -1.817468 0.11741251 2.186763 1.1729661 1.2387546 -0.93113965 -0.09015158 0.25717628 3.6729164 3.0160213 -1.7699258 -2.6245294 0.60614693 2.8534176 -1.5851922 -0.608701 1.7593302 2.2294068 0.6205963 0.25628924 1.02502 0.9177531 3.1921172 3.410332 0.8595895 0.8266194 -2.0389612 -0.3491607 1.3986409 1.5474436 -0.20896229 -0.7823647 -1.9959741 -3.9807057 2.850103 2.9242208 0.933525 1.1148705 -0.5411702 0.6143768 0.72281307 2.2846444 -2.0506344 0.25971213 -0.8686085 -0.23581158 1.2064478 -0.4988777 -0.42537495 -2.1127512 -1.7250627 -0.36531448 -1.1423551 -0.08073908 -1.6496234 1.3238726 -1.4583687 -3.0090966 -0.5661612 0.9739734 0.2770201 0.78890914 -1.1482192 2.329422 -0.9792959 1.3188138 0.600241 0.64528143 2.255019 -0.0012527406 -0.7647202 -0.65363073 0.37841555 -0.55946004 -0.57614714 0.5129594 0.34006763 0.5091385 3.1278968 -0.6606889 -0.9093122 0.22196002 1.150297 1.4422606 1.003352 0.37702993 -1.9951421 -1.0517054 0.31630093 -2.6149533 0.08373088 -1.3051412 1.9179404 -1.5708224 0.97052157 0.63071597 1.2563456 -1.6634698 1.1590735 1.527543 1.2432798 1.4360974 -0.24553475 -0.096589886 1.0969222 2.5887127 3.1989295 0.78201604 0.5369289 -1.3721936 1.1893549 -0.85171163 -1.376312 -1.9244156 -1.3404676 0.22006404 5.188874 -2.8845396 1.8878163 0.52207035 2.887361 0.7584141 4.5881963 -1.0599868 2.596417 -0.7201877 0.17756106 -2.097361 -0.9111459 0.86782974 2.0309217 1.673641 |
5,256,512 | [bis(2-hydroxyethyl)ammonio]acetate is a bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a N,N-bis(2-hydroxyethyl)glycine. | 0.34607714 1.7234266 3.292681 -2.8074317 0.06150217 -1.4483099 -0.48284578 1.9035721 -0.6482526 3.7567222 2.1360607 -2.287135 -1.4501266 -0.6881338 -0.75457597 -3.722228 0.21855989 -0.57235026 -2.8285615 2.1548998 -3.2653558 -2.9856215 -4.4705806 -4.551851 -0.37881023 3.0372727 0.8299146 3.015966 -1.0844692 -3.777629 -0.3628649 -4.2860703 -1.3517599 2.3079774 3.8121946 1.241408 -0.73990184 6.759775 -2.1309435 2.093624 -3.529101 -3.910408 0.7001531 -0.41718173 -2.7118828 2.44029 0.9485079 0.776665 -0.5738735 2.9409535 2.1022723 -1.308835 3.6853375 1.3937137 1.6845587 -1.3562214 1.0792437 -0.111052476 -1.779284 -0.79269296 0.20067096 -1.231764 0.96054703 2.3432539 1.0284846 -0.03197074 0.63094574 -1.4785869 0.17425069 -0.16070634 0.580666 -0.16499789 -2.6033907 0.024971351 -2.371309 -0.9052948 0.022290722 2.0106788 1.0669776 1.1018755 -0.68623286 -2.0181296 -0.86719 0.14741625 0.15423927 -0.52445304 1.0071926 3.2137315 1.8470452 0.38127643 -1.5329592 2.3814688 0.9851693 -0.9321253 -1.6874077 0.69208765 -0.24344791 0.7515309 1.0699499 0.8150918 2.62013 0.32872534 -3.337549 -0.46090785 -3.2905114 0.86082006 1.0618227 0.7424228 0.76283646 2.474883 -2.1409445 -0.3886658 -2.9478981 -1.4563494 2.7851567 -0.38315636 0.8842268 0.47225133 -0.6254011 3.2931304 4.7547846 0.24449578 -3.1323056 0.17814882 -0.14526477 -4.202445 4.319568 1.2337841 -0.6334126 1.9933151 3.5779738 -3.0165875 -3.1233194 2.6806326 2.9243698 1.8090779 2.634306 0.5513692 7.3583326 0.6743675 -3.6802325 0.46170515 0.6621647 1.4215461 2.9492373 -2.8791401 -0.9824956 4.6688213 -2.4655504 2.5209088 2.4227846 -0.1772868 -3.9402344 -0.8245485 -1.2745697 1.108225 4.46002 2.0585744 5.363702 0.38168153 -4.8703227 -0.062681645 -3.041902 -2.5803874 2.692444 -1.3433657 3.379542 3.05204 -3.0339968 3.2042844 2.1526153 2.2478032 1.5329124 0.017988987 -0.8331603 -1.0301334 3.8861628 3.5528243 -2.560758 -3.9538212 0.24359456 -0.05968962 -1.8263367 0.123708576 -0.0011533797 -1.570218 -0.29444408 2.3435214 1.286663 1.2988045 2.4025226 4.6480284 -2.322261 4.502889 -1.5386004 2.5119514 0.9113222 1.2643474 0.89272505 0.9323917 -2.8091285 -2.0106606 2.9189463 5.032509 0.22501263 -2.0927827 -0.024449755 0.90530676 -0.6185762 1.8658181 -1.263455 0.022652265 0.9867634 -3.330917 -0.07828004 -1.0742942 -2.9448552 -0.6551451 2.1460192 -0.7899096 0.22962946 0.6859879 -2.0402534 3.8424602 -4.9730034 -1.9660964 -1.193938 1.2651746 0.06286509 -0.6325002 0.369156 0.027801305 -1.2445037 -0.35185438 0.7647943 -0.4782148 4.37252 -1.1191312 -2.0948167 1.9668021 2.4671621 -0.66120076 -0.23787025 -1.9523491 2.7277877 -0.26820374 0.42153135 1.4378777 -2.0844016 0.87434256 4.967402 1.7596942 1.1885695 1.7899501 1.0504576 -2.3790252 3.0849679 -3.8820043 -1.4958177 -1.8306491 1.9912088 -2.4960582 -0.1225563 -2.0313718 1.90585 1.0429575 1.6953403 -0.23779646 4.442267 -0.84965605 -0.47338882 -0.40993685 3.7947366 2.449923 4.836816 1.8440442 0.76713586 -1.6092427 -1.541841 -1.5619516 -2.0278895 -1.4766152 -2.2668085 -2.6776085 4.70607 -1.9826766 0.50751483 -0.39712825 3.2488663 0.92735106 3.386007 0.409957 3.576216 -2.9980252 1.3149438 -5.011594 -0.11119015 1.7901934 4.397524 2.2398653 |
440,835 | (2R,3S,4S)-leucodelphinidin is a flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has a role as a metabolite. It is a flavan-3,3',4,4',5,5',7-heptol, a leucoanthocyanidin and a (2R,3S,4S)-leucoanthocyanidin. It derives from a (+)-gallocatechin. | -3.1135902 3.063723 -1.2366617 -2.5749311 1.068564 -10.348871 -2.0854573 1.1820241 1.7920742 1.5121661 5.7582755 -7.5345993 -0.016957805 10.921064 8.570257 2.473413 6.611668 -1.1350788 -13.903736 5.503105 -3.290521 -9.592076 0.6720617 -5.7552404 0.8577374 1.7798284 1.4954749 8.711981 -1.1741103 -1.1623728 0.6796985 -2.3735504 5.374453 6.0401316 2.7599614 2.0107307 0.3091913 2.5985942 0.17426851 -3.4321468 -4.449299 0.9636446 -0.6947283 -6.4316645 2.6141498 -2.7114782 7.1087255 -3.0834198 2.834395 11.771942 5.654022 -0.69063 4.98703 2.4327016 1.3163964 4.365272 -9.780932 -0.393862 -2.3019667 -2.1006985 -2.3293445 -4.564448 -1.7062398 2.4825907 -0.5765449 -3.8930223 2.8900526 3.6920907 -2.50262 2.6967196 4.476932 -0.61648655 -0.956308 1.395804 -1.7889105 -6.5260506 -8.655179 11.607624 8.1809225 5.0153337 1.3640184 -4.9024057 -1.2363065 -1.2167568 1.8468918 -2.172092 0.235693 -3.3349605 10.899577 -3.7867706 -0.2633889 -6.1310444 -1.3785446 0.42061728 1.5419168 1.6103926 3.1896956 2.5987642 -5.435444 -1.0973171 3.8881252 -8.520442 -10.243064 -1.2325557 8.094369 1.6327742 -2.250532 -2.047596 2.936771 -3.1261957 -5.8347673 -0.5081507 0.036006577 -0.26166296 9.46956 -6.281735 -0.107302144 -2.8262823 3.566468 7.9632745 5.819613 0.7395415 -7.120019 -3.5315702 8.235283 -8.8990555 6.4010215 6.225193 -7.453882 3.3131528 0.35856518 2.0949512 -9.13045 -0.3480453 13.584302 7.5920334 -0.44204363 -4.185895 6.795963 8.754158 -4.448349 -1.6429896 -0.6757371 4.5341296 11.884689 -7.722932 -2.8082614 1.6314151 -8.705379 1.6169395 9.241902 -1.9095733 -15.764941 3.6418078 -3.6819112 4.197016 10.252173 1.5897192 0.1998413 -8.216004 -5.3439627 1.0883273 -0.8186296 -3.3278854 7.400707 -2.9204783 15.284326 4.5171447 -3.5736227 -6.8857074 -0.8750211 3.8823981 8.037527 -2.881469 1.29673 -0.83702624 3.7925472 3.1487787 -3.2071064 5.9152517 0.57967806 -2.3501067 -11.862086 -4.0557375 3.83113 -3.9574165 -2.986462 0.3130895 0.1318543 2.536272 4.0731277 0.41716224 1.645889 2.6818295 -7.281351 1.2850074 4.9999948 -3.3698745 -1.3502741 -1.4381245 3.568657 -8.119169 3.9017725 4.8189077 -0.9480294 -2.5321136 -2.1472776 -2.0602517 4.4596863 3.2699404 -0.17283323 5.0222406 -1.8700453 -3.8760216 1.7913139 1.3480903 -0.98423845 3.937549 0.40394768 -5.1497917 2.9844084 -8.451535 -4.3618617 1.1254631 -5.4038 -4.974866 2.8844724 -2.0527534 1.1768829 -4.395069 6.297447 7.2145424 3.8038723 0.18349905 -5.0913177 -0.34961545 -1.4873229 1.5745124 -1.590339 -5.3275743 -0.40318388 -6.0325694 -6.018488 0.5421123 4.607898 -0.8134661 0.43373525 -1.7940506 -1.0547088 0.37613195 2.3736973 8.383076 0.100990206 4.7374945 -1.8720847 0.5587555 1.9998394 -8.657285 -0.85986555 -2.2920494 -1.4517287 -5.8464556 -3.9165144 2.706002 -7.790739 0.22746073 1.617474 1.6621301 1.7121625 4.9715576 3.4925146 -3.2491784 -1.0030537 10.287416 9.128195 0.23937632 4.4415965 4.4647717 3.9122472 0.8871965 -8.997851 -5.721358 -4.0127406 5.4140196 8.633495 -7.88321 0.5550211 -1.817059 8.914592 3.0717 -0.49500117 -1.386456 9.023668 -0.681455 1.8717301 -7.7804117 4.5877986 -5.9583025 4.170719 3.0149157 |
24,139 | Chitin is an aminoglycan consisting of beta-(1->4)-linked N-acetyl-D-glucosamine residues. It has a role as a vulnerary, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an aminoglycan and a N-acylglucosamine. | -2.3895342 2.4886894 1.700867 -0.5906222 -0.0023625605 -9.514417 1.3134193 -0.54397714 5.3919687 2.7285616 0.044023693 -2.6759644 -3.8791823 1.5769348 1.7820392 -0.81183213 2.502133 -4.858117 -10.427918 4.8454523 -2.566097 -8.169686 -5.5465636 -2.7391694 -3.1832795 0.80971575 2.0980332 2.7594514 0.70945317 -3.5183504 1.3592594 -1.2803358 1.7536124 4.4093666 7.0637226 1.1622903 -2.7481346 4.456415 1.9549507 0.73002183 -4.6878524 2.2942905 -0.3643144 0.65860283 -1.9662951 0.16636229 -0.11122847 3.7278514 -0.90777415 9.94839 3.6119754 -1.2976162 5.060277 1.2400864 7.182804 -0.19296952 -1.6094099 5.2080183 -1.198385 -1.5851555 2.9281983 -3.3652995 1.7466964 2.1160655 -3.6509116 0.7372731 2.8326657 1.9741075 -0.8317853 -3.2678456 1.1119375 2.388716 -5.8733845 1.1866963 -0.36260915 -3.2825036 -8.028542 4.3780723 0.18791515 0.6706107 -4.9575143 -4.032303 -3.3111255 1.6928003 2.8176367 -1.5967536 4.429572 1.1478668 4.1972995 -0.9861815 -0.78141093 0.21684913 0.014266908 3.0055494 -1.0227264 -1.3174759 4.6637764 1.4691535 -0.58434075 -1.7709284 4.6170754 -0.32373637 -6.895726 -0.58312505 4.204742 1.0869894 -1.5859481 1.4328375 1.0480648 2.7855954 -4.189216 2.3334074 1.1868681 -1.0031775 6.5419326 -5.0311384 -1.5089059 3.3078954 4.4046717 4.2637634 3.7981455 1.2547712 -4.969064 -2.0230083 3.5124776 -7.9077578 7.8615484 4.4502296 -5.6851735 4.479141 0.2947562 3.614016 -6.8846593 8.155451 9.656055 1.267853 1.9192863 -1.6563878 9.428379 6.465983 -3.209531 -0.21127847 1.8407278 2.7936306 10.38215 -4.4505105 -3.825292 7.8067193 -6.163229 0.55419904 3.5770495 1.5944557 -5.4567695 2.628224 0.85207987 1.5451367 8.926274 4.465225 9.803854 -2.483292 -9.127996 0.35831553 -4.734627 -1.0998756 2.7009873 -1.6020905 12.565234 4.0521545 -5.8620715 0.19058362 3.6916332 5.5950007 4.415475 -0.40456074 -1.5427148 -0.067981854 7.468899 7.326001 -1.851719 -1.1559808 -4.5075107 0.567471 -4.903655 0.5524086 0.44250944 -1.5339332 0.96305656 -3.5278084 1.716937 -0.13654959 4.11954 2.4463367 1.5896364 2.6099663 0.2421253 3.616305 1.4500419 1.1158648 1.2657068 0.91535807 -0.15384239 -1.1117673 2.369291 6.0205817 1.7050968 -0.44227517 0.109394096 0.24374545 0.4385858 3.2904398 1.2363856 -0.6580711 -2.7861624 -1.1031452 -2.0470529 4.1813874 -1.774997 0.012355588 2.7124288 -2.5320885 -0.5735134 0.62211823 -1.5692356 5.1180906 -2.1943421 -4.0964537 -4.1314845 1.9630651 1.1365546 2.5801098 -0.18465893 0.91251594 0.18407953 0.93850946 -1.1968142 0.6519165 3.9900708 -0.42307568 -6.366741 -2.901871 -1.4131756 -0.16962144 -0.7347397 -1.4497095 3.7643442 0.9442687 0.9230909 -2.7900863 -1.7846203 -0.81477374 2.1991014 1.9290851 -2.9875643 2.97576 2.6658106 3.4460008 0.5822683 -6.379128 -2.782978 1.5557723 -2.763258 -3.3750663 0.8067634 -0.47951442 0.47161424 -1.3486683 3.4577773 2.9963455 5.304738 -1.3097458 0.47261316 0.2440975 0.973322 1.1859845 6.674268 6.626561 -1.0051247 -2.9420033 3.5406322 3.4672468 -0.8880101 -0.38700777 1.8617934 0.12394549 4.763951 -4.486267 -2.4115255 -1.2294692 5.7545424 1.9977856 3.6668916 -3.606781 8.487306 -1.1437019 1.4510517 -8.292404 -1.0234802 -1.2513547 4.329809 2.3067553 |
86,583,437 | 12-hydroxyoctadecanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. It has a role as a plant metabolite. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-hydroxyoctadecanoyl-CoA(4-). | 6.908344 22.399471 4.564561 -10.344214 8.699536 -26.886536 -3.569824 18.935818 2.4317954 14.5540495 16.776287 -19.955544 -1.3587742 6.690018 4.3349605 -10.444986 5.7723923 1.9686394 -37.531357 13.805994 -23.225674 -20.023327 -18.866453 -24.069681 -17.366375 11.827054 4.812019 21.712944 -10.740484 -16.799416 0.6256566 -2.6967776 3.0163114 19.604044 22.478998 11.276028 0.72139215 26.868116 -1.814817 7.599351 -14.127392 -4.532616 -5.4888024 -9.010832 -25.55879 -0.22682762 5.071531 2.7546349 -2.2852235 14.785497 23.361404 1.9231248 15.025713 14.276728 21.055382 -9.528447 4.5185165 -1.3454126 -7.508845 -15.036307 3.1328182 -19.737335 13.371102 24.465199 -0.75061196 -0.7988328 5.092293 0.23403873 6.7401824 3.3422341 0.3735547 6.7372684 -23.447248 13.552403 -2.1940246 3.4574804 -17.623852 12.9605465 6.277469 7.186447 -13.079925 -10.421742 0.1386098 12.9538965 3.3644292 -3.643187 15.5924 8.718028 23.88971 -13.369555 -2.917903 2.3420873 10.507721 2.6343687 -4.8776555 -0.9068471 14.487821 -3.0213857 9.187687 8.068874 13.577297 12.485511 -15.215415 -2.9630394 -5.795008 1.2998692 1.8413777 2.3326347 9.124426 27.58321 -20.668331 -0.7697535 -16.799175 -3.483911 14.448001 -4.0939784 -3.6969585 4.7214594 16.78837 19.204247 23.71313 2.1945376 -30.207056 -0.75511056 12.420042 -28.853537 32.084023 21.299429 -4.0685215 23.424276 20.5385 -3.161524 -20.25419 21.693428 30.677763 -2.101453 10.129877 2.6619787 35.324604 14.736517 -6.4577823 -4.833984 4.985437 20.092192 33.765038 -31.7101 -9.956545 31.90973 -28.70273 5.782437 18.230871 -0.0417163 -27.958723 6.694146 -11.168831 7.982433 24.075478 27.369043 32.403988 -11.910489 -19.814901 2.2572837 -25.821543 -14.438217 13.232424 -10.050453 34.08851 16.70531 -18.146896 2.301882 9.015626 17.599478 11.18889 -6.260459 -0.39746553 -6.9873786 32.871017 12.875513 -10.711253 -13.436855 2.6421566 -2.0180025 -9.979578 -0.49463874 20.520653 5.178599 -3.136788 -3.8807492 6.7072806 4.508152 16.762552 19.630594 0.594276 -5.327374 -5.4113765 8.76056 2.853454 1.1052619 0.37748998 -1.1524152 -11.971251 -11.028154 14.53925 18.079742 4.4764132 -2.3803363 2.569011 -3.5582933 12.014613 13.850991 2.4580538 4.307165 3.3588333 -2.4498057 0.7542732 11.65775 -10.918913 7.4991198 18.110155 -4.640548 -6.00784 -5.2372394 -10.585361 11.302458 -28.473206 -9.0127945 -9.403393 2.8096366 -2.8366778 3.3248336 -0.63727665 13.444258 -10.768378 -8.580872 0.2856396 1.8850056 24.968088 -3.2540143 -6.2101226 -4.3939285 5.179135 -1.920839 0.8745689 -6.825579 15.267674 0.046716668 2.532183 -11.172789 -6.645338 3.2004461 18.152224 7.5143394 4.4386706 3.1578438 -2.2592745 6.1762285 8.568993 -25.051123 -10.00601 -4.887564 -2.2733123 -12.984842 -4.7315617 -5.179578 10.372724 -3.5184345 9.32616 -2.141935 13.99984 -8.798569 -3.020882 2.9821267 12.870164 -1.2612494 23.12327 12.8252325 -6.4258113 -15.962713 4.6498194 -0.64138633 -2.2356164 -7.118694 -9.293559 -0.7887361 18.20682 -7.836559 0.40496916 -6.687813 13.297385 -2.130605 18.873062 -2.626257 19.172812 -6.3816414 4.0214987 -23.590937 1.5478361 8.079929 9.537376 11.068341 |
51,351,684 | 5,5-dimethyl-3-{[1-(4-nitrophenylsulfonyl)oxy]ethyl}-dihydro-2(3H)-furanone is a butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound. | -0.43984345 4.0476794 -2.4249682 -1.8958882 -1.5249982 -7.1113415 -3.8457942 2.8616905 0.3229764 3.4968033 8.769964 -7.808472 -0.58171123 5.5999393 2.1771433 -2.9261987 0.6949084 -0.56634504 -9.612831 3.6963696 -6.07752 -7.028888 -2.3847976 -3.0700102 -2.919757 -1.5398599 -0.816108 8.405717 -3.8370097 -5.2057247 -0.81443375 -3.603469 -0.2220903 5.2853827 2.9519868 5.192232 -1.6283919 4.259885 -2.08041 0.06522165 -2.4093628 1.9765053 4.133167 -2.0396173 -3.3992133 -1.7512227 6.853178 -2.977473 -2.953131 3.5791678 7.5382833 -0.9339702 4.9369817 4.4587193 -0.9904745 2.2898045 -2.3912218 0.09521001 -4.516201 -0.9340332 2.7413366 -1.6602523 -1.3319623 3.6337388 -3.6071005 1.7641788 5.6075153 3.9907017 0.49903935 0.7997118 -0.9268772 -2.0827873 -1.9357095 0.85737556 -1.0287144 -4.8839364 -4.288482 7.8909016 8.525006 6.743431 0.48554564 -4.094239 -0.9933162 3.3554735 0.24991845 -4.852208 -1.2482245 -0.4399175 8.212907 -0.64810383 0.071672246 -3.7105756 -2.735763 1.7979785 -2.2635822 4.3534393 5.2906694 -1.2669731 -5.1342444 0.16522525 -3.1587045 -2.9560075 -5.81482 0.36476856 1.7715439 1.619118 -2.8274841 -6.865431 1.3050376 3.5033505 -9.668012 -1.5407954 -1.2421235 -2.4224873 4.2086816 -0.6642937 -0.09803346 0.4002453 1.3676039 7.7109666 3.396751 0.2760361 -5.5028405 -6.207926 8.277583 -6.534398 8.427314 3.9483051 -1.0076269 3.4694362 2.8260424 -2.970113 -6.131852 3.5173888 3.6363146 2.6118727 3.0118198 -3.7601779 4.5377593 4.6619644 -1.2944691 -0.9915531 -2.0470946 2.6230083 9.431918 -4.282986 -3.9160924 6.5724587 -2.7637308 -3.049066 3.7439177 -5.2104692 -6.340591 -0.869351 2.486523 -0.7341359 3.3233705 0.44130278 1.1592695 -2.3977308 -2.575644 0.546334 -6.174691 -0.3592212 0.7393911 -2.20881 9.797418 5.482973 -8.38857 -6.6290817 3.7621346 4.2939963 5.0994463 -2.3444395 0.40286183 -2.9120238 7.3305335 4.8102055 -4.3175163 0.38629872 1.0164261 3.6951232 -6.4813824 -1.6520388 1.4653635 3.4095724 -6.315835 4.719883 1.7222672 0.4810732 6.300856 3.7863307 1.3484488 -2.2649593 -2.7339609 -3.1918426 5.3211203 0.41076812 -0.51293176 0.006559262 -3.2483943 -6.78199 3.995539 7.571649 2.2904968 2.5834255 3.019953 -2.3296518 5.417546 5.3282332 -2.8578916 2.8385007 -1.9295706 0.7655239 2.54049 0.36081856 -0.337261 0.14469793 -1.9441736 -1.0846684 0.8967523 -7.072541 -7.1064134 -1.7745346 -3.9889636 -3.5894907 6.7227235 -1.4497017 2.0118341 0.1301773 2.2093186 10.156442 2.3291407 -0.90089756 0.7603333 0.6376088 -1.163343 1.1077958 -1.8789941 -3.8182633 -0.6006866 -3.4670484 -3.4249969 1.2510748 -1.5748777 -1.9832033 5.4990764 0.5122385 -6.330339 -0.5733214 0.64296865 5.8906364 4.085972 -1.2775633 -6.285982 -0.21354648 3.8138266 -3.887304 1.0959611 -4.088209 0.2573642 -2.466528 -1.9612553 3.107657 -3.687121 -3.3061469 -0.21100977 2.5434988 2.9963202 3.4914234 3.9758396 -3.623424 0.809291 9.255294 11.420387 -3.405124 4.8283653 3.7708783 2.4689434 -2.7078261 -10.720998 -5.658311 -4.313105 7.4059887 6.3796268 -3.8279772 -0.3591267 0.08766334 6.87923 2.022011 7.8267484 -0.32227945 9.002627 -3.8063648 1.4751564 -5.6793923 -0.08297354 -1.1102045 2.3601408 4.514518 |
25,244,009 | 1-phosphonato-alpha-D-galacturonate(3-) is an organophosphate oxoanion resulting from the deprotonation of the carboxy group and the phosphate OH groups of 1-phospho-alpha-D-galacturonic acid. The major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-galacturonic acid. | 2.093013 5.787945 2.8730323 -1.2598987 -1.3548356 -11.882802 0.99741095 2.162231 5.5462627 2.7385314 1.654906 -2.755609 -5.136285 2.896329 0.8469127 -2.8091245 1.0239124 -2.6208322 -9.618452 5.4348903 -5.935723 -7.8320622 -6.593361 -3.0233297 -5.775986 1.8696327 0.9607085 2.4391997 -0.22917932 -2.6574583 -1.381181 -1.2980423 1.729973 4.8448143 9.075233 1.1428323 -0.1423749 4.279594 0.6300013 1.5093343 -6.953729 1.594905 -1.130215 -0.7780006 -2.2609434 2.2143252 1.3860917 0.8510936 -2.621069 6.191421 7.0319266 -2.199759 5.2226796 1.354187 8.257779 -0.0016846731 -1.0168663 1.8300673 -3.9288523 -0.8815726 3.1046233 -3.4478195 0.25679123 2.3588307 -1.770146 1.4756298 2.3339632 1.973025 0.7184701 -4.381158 1.2181096 3.6847456 -6.157047 0.62037337 -0.9517375 -3.1254892 -9.437948 4.0476313 -0.16233844 1.3466641 -3.4873161 -6.6029453 -2.878407 -0.2190707 1.4375235 -1.1911898 5.056264 3.3787405 2.60948 -0.52681327 -0.9970055 -0.3742115 -0.90431285 0.8198273 -3.1466267 -0.6171974 6.68522 0.76349187 1.2484871 -2.006576 5.413212 -0.40586 -6.307627 -1.1533332 1.6235281 0.33115578 -0.8890661 -1.3822674 2.2563555 2.3416133 -5.449113 0.83774686 1.8642015 -0.16015534 8.4562235 -2.7669172 -0.96436965 -0.018199801 5.969268 2.8898199 6.9742327 -0.60588425 -8.442636 -2.167201 2.3221548 -8.741234 8.120596 5.3899436 -4.7092533 4.264965 0.93061036 1.5708679 -5.904616 6.2939606 10.537625 2.8955426 6.2151937 -1.7496338 8.20066 5.7445464 -1.6944325 -0.6329689 0.8738772 3.1476505 10.578941 -4.6359487 -2.1054192 8.452352 -4.695759 1.2390629 5.0832458 2.125433 -5.747965 -1.9417943 0.8323382 3.2462633 8.655581 4.1990294 7.4196997 -2.3882196 -8.027096 2.7327366 -4.4148707 -1.3982643 2.3921347 -4.3568234 12.706045 3.025372 -7.144054 0.026574656 4.609703 6.1111135 3.890051 -1.3568425 -0.9063507 -0.34131005 6.254269 5.434272 2.7792964 -0.4990915 -3.6249053 1.6935122 -5.8293185 -1.179381 -0.2763756 -3.0074613 1.5188979 -3.2205062 1.4050373 -0.046349436 4.0443735 5.141253 2.055891 3.099631 -3.166576 2.4324343 2.7098167 0.38869834 -2.092314 -0.4956538 -3.0150657 -1.4262835 4.2173147 8.209387 2.548929 1.4315886 0.23309588 2.1577392 2.8803918 6.3352914 0.19121443 -1.1725823 -4.1109524 -0.61228615 -1.6000074 1.854207 -1.0782993 0.40715346 3.8514907 -1.0492198 -1.99918 -2.9966705 -1.6169076 4.38986 -1.9090354 -6.403412 -2.3530939 0.072239 0.66528296 0.024749175 -0.6158197 3.6447752 0.66684675 1.2179585 -0.070161626 -0.18006386 6.4807887 -2.2157972 -3.627602 -2.1653764 -0.041175164 -1.2561382 -2.21575 -1.4689138 5.6372643 0.25195917 0.5491109 -0.44931424 0.060089096 -1.8924842 2.8154464 1.0915186 -2.565375 2.5614266 2.9074557 5.121935 0.5893052 -7.6466575 -1.5622104 1.442908 -2.256275 -1.3639673 2.294944 -0.059127405 1.0401464 -1.5854865 2.0338762 1.0210719 4.3918405 -0.86289704 0.03478968 2.5037105 3.8988428 -0.032088146 7.6645284 6.0732417 1.2969093 -5.531454 1.025586 3.1975758 2.2027798 -3.372578 -1.5912997 -1.4265312 4.3485556 -4.883649 -1.5865455 -3.4274552 4.0122538 1.0480927 4.4899836 -1.7931843 6.7765303 -1.9774541 1.2091998 -6.25694 -2.6856463 -0.7659694 5.0952477 2.6021261 |
6,036 | D-galactopyranose is a galactopyranose having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactose and a galactopyranose. | -1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.89427507 -0.4571319 1.7572788 3.8593316 7.545863 0.11872052 -2.4125793 3.7183156 1.2534652 0.17531255 -5.4087896 1.0559 -0.6964599 0.7958391 -1.3773451 0.7096687 -0.14201486 3.1361682 -0.5684628 9.074286 2.7178292 -1.064693 4.224936 -0.11589483 6.032211 0.3599074 -1.8449875 4.0479484 -1.1982366 -0.97284716 1.9360437 -3.4271555 0.6351646 2.1406019 -2.4334824 -0.36924893 1.4457883 2.3597217 -1.4898887 -3.8250897 0.83372426 2.2832036 -3.2370467 1.6747096 0.6369018 -2.9157455 -6.160848 4.872903 -0.6743826 0.33341017 -2.712529 -3.5046206 -2.3173387 0.97600293 1.6644205 -0.36976314 4.60444 0.9596788 2.910897 -1.4240137 -0.06993558 -0.78417253 -0.31337667 0.9069892 0.01797679 -1.9344947 3.7202973 2.0272882 -0.36222535 -1.5592698 3.6487482 -0.15771426 -6.056624 -0.10489564 4.7414985 1.7653673 -0.0411831 2.4088786 1.1345751 0.9208749 -3.1538086 2.5762546 2.6935856 -1.5936732 6.2054887 -4.611996 -1.9129487 2.029637 4.404167 3.541838 4.1274447 1.0170959 -5.503815 -1.7741355 1.8548543 -7.432173 5.904198 3.490244 -5.6513567 3.4573843 -0.3612526 2.3106759 -4.507795 5.924845 9.438262 1.7965736 2.7950568 -1.3577588 6.595126 5.620881 -3.5353339 0.499804 2.4746945 1.5446899 9.424361 -2.2379448 -4.084373 6.288948 -5.583689 1.0914161 4.485253 1.3720514 -4.5514464 1.5466398 -0.04251372 2.610386 8.102542 3.7223926 8.0387945 -2.2040548 -7.20256 0.879198 -3.29351 -0.70237607 2.272645 -1.0627543 12.39417 2.739331 -3.7806983 -0.18390805 3.2849743 4.9247007 3.609856 -1.1673666 -1.2562557 1.0555104 5.0718493 4.9609466 -0.97143203 0.27070075 -4.855925 0.6226642 -4.5762296 -0.17859958 0.4124117 -2.0239792 2.2633224 -4.032306 1.1068101 -0.7790195 3.218712 2.3639793 0.85369736 2.855102 0.11155828 3.9168859 0.826236 0.88211995 0.78067905 0.53074414 0.94873923 -0.30156142 2.342614 5.0309176 2.2396626 -0.36234218 -1.1282576 0.13889243 0.4751948 3.5242124 1.4259079 -0.20208713 -3.4690852 -1.2372059 -2.4289038 3.2937708 -1.0099214 0.65236235 2.393159 -3.534786 -1.0307045 -1.3500531 -0.08057825 4.578143 -1.4160458 -4.7064366 -3.8999352 0.6326652 2.259227 0.98684424 0.6889367 0.8485177 1.377669 1.9307419 -1.8011537 -0.078072906 4.805495 -0.0595655 -5.429142 -2.4854827 -2.484081 -1.4712324 -1.359119 -0.029992566 3.997549 1.4011773 0.41795748 -2.6859906 -1.0497562 -0.97160554 1.5695366 1.6045095 -3.4086199 2.766197 3.7704492 3.8212574 -0.018625818 -6.3183203 -3.3438964 1.8223343 -3.575338 -2.5662289 1.286201 0.42281973 0.38957804 -1.5661783 3.6549575 1.5081291 3.7210643 -0.13664731 0.35740387 0.64518446 -0.1132935 0.28093746 6.514836 6.9969416 -0.063946865 -2.8872454 2.816795 2.6920795 0.5747527 -1.5123596 0.72966444 -0.5380582 4.3168406 -3.8776772 -2.730922 -2.1146104 5.309679 2.2633517 1.3087183 -2.4138224 7.7249427 -0.41117314 1.4908564 -6.2473183 -0.27934635 -1.5836881 3.5184205 1.8361593 |
167,865 | Desferrioxamine E(3-) is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has a role as a siderophore. It is a conjugate base of a desferrioxamine E. | 11.551493 15.064554 -10.127069 0.5734203 -10.800923 3.6614792 -10.690531 3.22158 -6.8137007 4.386966 9.011497 -10.673706 -3.013586 16.664835 -9.637687 3.6675415 14.936975 7.0090246 -0.84910226 7.4420247 -13.066075 4.234701 -16.421926 -3.4827285 -6.2477627 0.3805587 -1.0343478 16.406807 -3.253221 -1.2512362 1.2155653 -0.36082393 4.2384195 9.5565815 12.977359 -2.7831163 0.6055305 -5.004083 -3.4067388 -0.13259411 -8.209447 -1.1036501 10.179991 -0.7032793 -1.9894187 0.10835251 7.2137046 -7.7897005 -7.9561167 -4.8313875 8.950448 -1.4159284 -0.7337915 2.0372534 -6.0676093 7.4958596 0.9502387 0.61104286 -8.739644 0.525496 6.899045 -2.3264964 -6.336985 4.9169383 0.95901906 3.8917122 2.2340953 11.951461 1.5574206 -3.050196 -0.85057235 4.251402 2.0336642 -10.47171 9.681728 -10.804211 1.1753653 18.82116 15.639076 10.082984 -8.377303 -13.6793995 -2.4690082 15.528371 8.381773 -11.73217 3.6912644 -3.914211 30.18741 -17.04203 2.1196537 -4.0656886 -8.418583 4.9457746 -15.818291 18.076183 -7.92306 -5.690921 -6.883186 3.8107338 -0.40296954 -17.959488 -16.08871 -2.869884 10.118195 0.7267281 -7.1800733 -7.791157 -9.330613 13.85856 -7.1620455 -3.9188266 3.7615292 2.8516295 16.866196 -6.870738 -3.2635477 -6.566163 12.664174 10.141245 -2.4308724 0.47654217 -15.530418 -5.138043 12.896984 -11.881319 19.555796 8.418689 5.619627 16.847445 8.002987 2.840519 -22.407507 11.109506 19.897982 3.9047952 15.961213 6.3962317 5.753396 13.820708 0.83988166 -4.0791116 3.9548929 17.195518 0.778506 3.2173762 -11.104495 18.113035 2.1538904 -0.4049737 -5.8294344 -0.3982521 -12.611675 -4.121496 -1.7206523 -9.387687 9.026071 0.28286174 3.6993937 -5.3301725 -5.3907194 2.0390759 -27.715395 -6.999402 -8.315123 -16.559464 14.679871 5.2631526 -3.2964082 -7.646845 -11.1833105 -1.6003546 8.277896 -5.186985 -1.0942404 -3.3110344 -9.902976 10.275807 -1.7338754 9.072746 6.13811 3.5192661 -9.467539 1.0036546 10.092784 -6.9358234 3.0739422 6.0071893 -2.721781 4.9732404 13.560474 9.364287 16.536606 -7.312393 -14.504313 4.478092 6.084151 -4.501 -3.0310495 3.4638286 8.511319 -7.4226646 7.6302004 11.301091 7.735193 14.06371 6.731449 -4.7082496 -1.6002489 12.68722 6.248965 -2.0733614 1.9189998 4.7066717 14.495626 -3.1176503 3.064036 -16.773945 -10.808533 6.8532104 14.483001 -13.856871 -6.89687 -9.73033 -5.844874 -10.63513 3.1988697 -11.188654 -7.038293 -3.1893246 -9.485773 -5.6015277 9.426845 1.4488919 3.2759607 5.220899 1.6670287 2.4591281 7.8672376 -7.914015 -5.0980625 -19.748125 -17.614532 3.2706473 -10.695806 -4.214438 12.305618 9.865448 -4.936991 0.08775851 15.45681 8.225713 8.282709 1.3759651 -10.478123 8.169446 11.275382 -13.050632 3.5524745 -9.304901 -12.653441 2.293109 -11.7388115 5.9184713 -18.168177 -8.903009 -3.7822585 -3.6202831 13.470815 9.932485 3.8056068 -0.0057878047 -3.4487276 13.19485 12.25555 -10.8127165 -3.5091462 -8.466418 -14.882618 -13.769797 -20.6908 -11.643563 -13.894422 3.8655717 6.402254 -15.074306 -9.468915 -4.4821787 7.862266 4.669655 1.2919331 -4.591959 13.516179 -1.4735297 0.15998079 -12.685489 3.8824017 -6.4107537 -6.0002403 7.2828946 |
131,953,101 | (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-) is an anionic phospholipid that is the conjugate base of (R,R)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). | 3.7505412 11.2239895 5.1757674 -9.149656 1.1598485 -10.110537 -3.847001 6.8368564 -3.9528024 5.475147 10.695802 -8.736748 0.5146915 -1.935556 -0.8990383 -4.6474037 0.656815 6.31825 -15.28919 2.7581265 -8.0577965 -5.807062 -1.7017174 -13.872133 -6.1099954 6.8678937 0.73587567 11.583126 -7.1866508 -8.556667 1.1714803 -6.872855 -4.159076 7.419367 12.708907 8.061564 -4.2922277 16.452003 -2.623186 5.8191166 -4.03851 -8.577833 -2.572061 -6.3186865 -12.4534025 1.5121751 -0.6487481 5.026922 -2.3366246 8.202053 11.51018 4.4650164 8.424732 5.7952795 7.647552 -9.031309 1.6113715 -0.040250808 -3.0548172 -6.368374 -0.5214714 -13.345212 4.05917 15.610546 4.8105936 0.93837786 3.2998142 -2.7086222 6.7389917 -2.4040427 0.25228342 2.0243437 -7.619038 6.369617 -3.758184 1.7331978 -5.321953 9.111721 3.2280195 3.6879122 -8.133707 -2.6487489 0.27171588 6.9839745 2.4922519 -0.8278182 7.4171014 6.716043 16.957016 -7.4353194 2.061607 4.717276 6.7759423 -2.2318954 -1.5071784 0.7455175 4.7071157 -0.25046772 6.589007 6.5700607 8.880442 5.770037 -7.9734564 -2.8758378 -10.226312 3.0252118 0.8368548 1.43291 4.683042 11.174234 -6.8733716 1.9044904 -10.973479 -2.7292907 4.6352468 0.91099524 -6.5471067 4.068829 8.359739 9.698612 15.31491 3.9171464 -10.042587 -0.574932 6.8289886 -19.626534 12.389808 16.677639 -0.5369849 10.693992 12.792062 -5.6418824 -7.6716585 7.490171 12.730515 -3.1160793 5.132581 3.3062592 19.344666 2.8339055 -8.151396 -0.43689233 0.10022985 6.6608067 16.956438 -19.885918 -3.7790017 16.704498 -12.057172 2.318305 4.9169774 1.4152551 -12.496415 2.344351 -4.3157153 5.0888357 8.850973 15.551039 20.015188 -3.217466 -13.841951 2.6640904 -8.107021 -8.71476 10.073944 -0.9966731 11.501944 9.317358 -9.0464525 9.654147 6.91467 12.013239 0.3880171 -0.61988044 -4.599319 -1.2911215 19.646084 8.3389845 -10.38855 -14.041724 -0.31763345 1.6725818 -7.4592185 1.8660609 7.9129148 4.6429086 -0.41544527 1.0595225 7.0772266 8.639371 3.6108835 17.804443 -1.7381102 -0.86501414 -0.83267343 2.6622686 4.7000732 6.5292535 3.0477161 1.833534 -8.383754 -1.2990996 6.225455 6.92305 5.2039413 -5.994494 0.0062693954 -0.91935945 1.9175426 3.9677927 -4.17424 -1.2206931 3.6352348 -9.380968 -2.4521322 -0.15388937 -6.0168085 -1.1554419 14.927829 -4.757028 -4.931415 7.1067805 -5.706078 8.142119 -21.616179 0.60824 -7.516395 2.0870416 -6.5982246 7.317194 2.914421 5.1991525 -5.4968443 -6.901156 3.021709 -0.84524167 15.628601 -0.9359759 -8.45514 -2.0754633 -0.019494116 -2.5578003 4.2917485 -5.8308487 8.186008 3.996855 -0.30495083 -2.4109364 -3.308929 10.460219 8.358673 0.5044182 -0.4453798 0.9135491 3.402106 -4.046341 7.878271 -11.374213 -7.58465 -2.961243 2.9163525 -7.427291 1.3520633 -5.0221286 8.872602 -1.0457783 2.2339957 -5.2312517 10.066384 -6.5617237 -4.466209 -1.6927042 1.4414542 -0.3502484 6.8176775 18.096159 -3.835892 -9.526849 8.609888 -2.797283 -3.4551146 -0.89861584 -5.5530324 -2.126311 12.727726 2.6470351 1.8031856 -4.146081 8.652225 5.0227942 10.381771 1.5419719 9.870817 -4.2530956 5.948169 -9.966669 1.3221594 0.91648006 5.28759 7.6771903 |
73,110 | Rebeccamycin is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is a N-glycosyl compound, an indolocarbazole, an organochlorine compound and an organic heterohexacyclic compound. | -5.120193 11.618071 -6.3631816 0.14475465 0.17899984 -14.019612 -9.269177 2.6400542 5.965653 -1.4872152 4.858052 -11.231274 -4.6813188 19.14641 5.5052724 -2.5372152 9.214858 -0.20687938 -26.268026 10.409735 -8.424009 -8.082634 -2.5273674 -8.265407 -3.64136 -1.8501287 -1.9613953 10.774922 -1.4006824 -6.0151544 -2.4701495 -2.3149395 10.539566 9.716118 8.865297 6.9563336 0.43261716 4.1493654 1.6886001 -2.4612951 -3.2802987 2.6240277 -2.0822449 -8.927819 -2.4672115 -2.2017848 10.071933 -3.1804235 0.33036813 8.465231 10.514693 -2.5821555 9.212734 7.521607 2.329772 -0.64901227 -7.1986156 -7.066406 -10.6301 -3.6095715 -0.21228915 0.39423257 -0.57833606 5.154886 -7.0409617 2.9941232 1.2912766 11.077996 -3.4106038 0.8686624 1.8713145 5.5827875 -5.1169777 -1.7763022 -1.8580389 -5.8830085 -9.215951 14.78836 12.677198 15.025317 -0.4967743 -9.780218 -0.008242369 3.1299245 -1.605411 -1.5497407 4.590244 -1.0449349 11.509767 -5.7902117 -2.7486684 -6.766851 1.1610787 2.3239825 -0.3158117 3.8651226 1.2595716 2.328702 -7.2662215 -0.7980184 0.6895407 -6.3142357 -15.98825 -2.185481 11.48562 1.731134 4.8436127 -3.2917647 0.4562642 2.8032236 -5.3550196 -5.0736136 -4.134508 -5.4105515 15.6665125 -8.604222 2.3794036 0.9453976 7.846691 11.415258 8.302069 -3.2036943 -16.10266 -3.7689574 11.981654 -13.723335 14.918431 6.6917186 -5.017336 8.088632 7.1643004 0.72307 -15.863515 10.157548 22.671938 6.575379 2.3440773 -5.771846 7.0775476 17.2204 -4.6294227 -4.422999 0.53152966 7.700758 18.970303 -5.598458 -5.815429 10.718367 -13.514765 0.56934065 14.075438 -2.6256711 -25.289675 3.2315824 -1.5222441 0.22707167 16.102892 3.3408656 3.209149 -12.110738 -6.7421503 1.4211462 -12.323172 -3.4185903 9.660581 -10.269821 25.80029 8.286331 -9.155023 -6.681398 -2.1172802 3.0915995 13.30756 -7.2936034 3.8966136 -4.6981134 7.0576296 1.8070297 -3.318342 4.7697043 4.5391674 -0.8356971 -8.323195 -5.9332623 7.2223725 -7.7324405 -8.527435 3.463961 1.3644234 -3.1718647 13.3197775 0.97571546 0.45215076 -0.54861987 -8.48223 0.80882776 4.964985 -6.7807484 -3.560134 -1.6761752 5.314732 -13.691016 5.017497 7.571689 3.7258778 5.260766 -0.3452126 -6.532666 9.361561 3.8425345 -1.8240458 11.971186 -0.09366766 2.109542 6.6480937 4.038889 -1.1448718 4.820653 -3.4717114 -5.199629 3.2775207 -17.657337 -5.8151317 -3.1012049 -8.673433 -6.283662 5.3549 -10.230911 7.1618342 -7.2221613 4.853234 12.093145 6.07846 -0.0945849 -5.618609 -1.8949168 4.194846 0.22784995 -1.8908535 -1.6740656 -0.3964601 -14.0157585 -6.197487 1.7485989 1.6103151 -2.6629694 8.477684 -0.19199103 -5.6289787 0.70131516 7.643584 6.7243247 4.1249604 0.13281764 -4.033175 2.4611506 5.7769327 -12.321703 0.8086306 -8.286906 -3.4656556 -6.9660625 -10.063869 6.952124 -10.643204 -1.4295254 0.07951631 2.7464736 4.617827 6.401962 7.6076226 -4.1184597 0.8563854 12.845079 19.277708 -0.48840088 6.5519 5.0391 1.1493759 -2.6714983 -13.528304 -12.564025 -9.264982 8.9396105 7.6487823 -7.7819986 1.0383979 -2.4126177 11.260668 -0.9814798 0.3464408 1.1474599 16.57321 -7.104273 7.3683567 -6.410621 2.4056427 1.4068333 3.0505223 5.7519608 |
60,961 | Adenosine is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It derives from an adenine. | -0.2881645 7.4702234 1.4224585 -1.785959 3.288999 -12.076473 -5.7704377 4.6919193 6.539248 4.591964 3.2804134 -9.025625 -4.3060484 8.994462 4.551634 -1.2088127 2.348444 -2.9713867 -15.951278 4.8284225 -6.1399183 -5.2686834 -10.052699 -3.0373433 -5.5870776 0.46675655 -2.386593 4.5572724 1.3798842 -6.27514 3.1803656 1.8128594 2.655965 2.854008 9.661683 -0.3662777 -0.22611031 5.6119223 3.9634006 -3.3392982 -5.8689785 0.675354 -1.7310599 -0.645418 -4.2334437 -0.5481834 1.5603102 2.2538853 1.0612602 7.2425137 5.40333 -2.2988524 4.5916867 3.025815 5.3156533 -1.4617281 -1.0797827 -0.9308235 -3.1029434 -4.2911253 0.07662123 -3.4179344 2.6699877 1.3389132 -4.48888 -0.78454363 0.9062474 2.1383507 -1.0347029 1.1138265 -0.043923736 0.47294462 -5.539257 0.7224567 -1.4716401 0.22670236 -6.532301 6.8139787 1.9677876 2.7366927 -1.614837 -3.6700478 1.0723909 4.8081408 0.3774881 0.6844707 6.6520486 1.1293193 4.481702 -6.1357265 -1.4077468 -3.4550173 1.2003647 -1.5905122 -1.2868357 -1.6918417 2.7106862 1.0136393 -1.4605594 -1.4591687 1.3804651 -0.19025159 -7.0771422 1.1432014 5.1240396 -0.11520043 3.2948418 1.1851064 1.5134788 5.1257734 -4.9627705 1.108165 -0.6649619 -4.1171503 9.606086 -3.93748 -0.051559664 2.4510376 9.109966 5.8972936 7.679691 -1.2489451 -11.629644 -0.3334906 6.3462143 -7.3747888 13.053035 4.0751143 -3.5953605 5.9503846 1.3113898 2.4217606 -7.358922 8.502955 13.854708 2.6575186 2.421213 -2.511965 9.557918 8.845537 -0.22458565 -1.9023113 4.720043 5.4670353 11.067139 -4.35076 -4.572706 10.622717 -11.006 0.914654 8.140139 -0.26514688 -11.285836 0.92394537 -2.3652844 1.5708247 9.966571 6.2427325 8.88097 -4.561305 -3.785834 -1.1268586 -8.6415415 -3.4662209 2.3816833 -6.0077715 17.01885 3.9563756 -1.9741571 -1.3673241 1.9953626 -0.97925675 8.031225 -5.1580486 2.502498 -0.8455491 3.363316 0.10933474 2.2517786 2.0925992 -2.4373715 -0.4056251 -0.6923781 -3.894326 6.7204494 -2.7956023 -0.7317678 -2.9745219 -0.46665192 -3.6881518 9.866715 -0.54999083 -1.0107193 0.32448822 -3.1485984 2.4066236 -3.0019836 -3.802461 0.45260626 -1.174413 3.292747 -3.070558 4.238587 6.8312926 2.0739894 1.4727008 0.7995506 -5.2407994 4.8365436 4.8760767 1.7959247 3.6157298 -0.5907459 5.8987265 -0.7907035 7.4628806 2.4890823 4.5977535 0.33244792 -3.7186463 0.044148237 -12.015287 -3.314521 2.2605112 -4.4414682 -5.8359685 -1.4047544 -3.7807057 3.7533655 -3.6330204 -1.1753755 3.9978454 0.6170087 0.20647424 -1.4233991 1.3983592 6.225282 0.20251295 -1.9580344 -2.6716151 0.030977815 -5.655687 -4.2324977 0.030228846 4.0698967 0.61436665 1.2755615 -3.6593845 -1.6994392 -2.923841 4.29967 4.327265 2.2904677 0.41873455 1.82268 5.6513066 -0.8181471 -10.50591 -3.8806667 -2.3148425 -4.502631 -2.9261723 0.19371092 3.5583167 -0.83845836 -2.2235203 1.5382657 2.7719204 0.818797 1.3697343 0.8483627 3.1212091 2.9743695 0.57589996 11.241661 1.9061633 3.2112021 -2.842251 -0.17321342 2.579845 1.2291286 -3.453882 0.7603364 -0.13588035 3.6164262 -6.799198 -2.0316694 -4.461323 3.2615776 -2.5891898 3.3404882 -0.2624722 7.489954 -2.9642715 1.2106768 -6.522363 -0.50720304 0.8961191 0.0025887936 1.2154262 |
129,626,787 | DTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-) is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. Major microspecies at pH 7.3. It is a conjugate base of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose. | 3.6598916 12.660493 -0.53896916 -0.1300658 1.4679334 -17.23537 1.6673183 8.42219 11.528047 4.486808 7.371624 -7.1766458 -5.3193355 14.66617 3.4321942 -3.3815553 6.9707212 -3.3228524 -25.731798 12.026915 -10.466476 -16.428291 -12.154458 -4.2248297 -11.169783 1.0439622 0.32245463 10.758114 -1.6959281 -10.104472 -0.032567944 -1.2843498 3.1153655 10.04549 18.087606 4.5777025 1.0465679 9.914194 -3.0977342 -1.5786242 -8.273605 4.380714 0.375974 -5.26613 -7.2660646 1.5937606 4.385811 1.2762284 0.62192404 8.256408 13.311697 -5.696856 9.531733 3.8471715 12.951061 -3.8613892 -4.51365 0.2792324 -9.501558 -2.264287 4.3154154 -3.080302 3.5462878 7.5924835 -6.0720935 1.8336459 3.8904047 6.611844 4.701768 -7.3770456 2.4614687 5.243462 -13.732077 3.9225044 -0.7761155 -2.992538 -17.233488 10.007094 4.929746 6.3466434 -8.679673 -10.02845 0.11566642 3.712673 -0.83931834 -3.174852 10.744791 2.92593 9.123449 -6.512459 -3.9313955 1.627259 2.3555186 2.455635 -7.7561088 1.0347372 10.437065 -0.6339357 3.513808 -2.5116389 6.6904907 -0.14419726 -13.855668 -1.6417003 7.4018903 0.2377981 0.9400733 -5.0257087 2.3971136 9.549203 -11.861258 -0.62293935 -0.39548528 -1.2429428 14.588938 -4.616131 -1.2374827 0.6213341 10.892883 6.7158403 12.411877 0.5402379 -17.283169 -4.1504197 9.222894 -20.002434 19.935757 8.396769 -5.93358 11.372471 4.945567 3.1022482 -16.918936 15.279916 21.538086 2.6173017 11.783303 -1.4697591 14.9055195 17.078447 0.30036023 -3.5622919 -0.55139303 7.166462 21.410484 -6.4396424 -4.4217863 20.724194 -13.571175 0.017077647 10.797665 4.832444 -19.082235 -0.66680294 -0.6649927 3.5967538 16.529684 10.860761 13.625498 -7.751731 -13.39926 2.4264014 -17.566526 -1.3118782 5.620111 -8.164145 22.981466 9.448852 -14.145225 -3.897027 8.023346 10.294749 8.819135 -4.6694713 -2.1043966 -3.8387642 15.300929 9.698493 5.060354 2.4334786 -6.101729 2.3670702 -7.15339 -1.1652744 2.8247373 -5.471543 0.09041159 -4.502909 1.7433169 -3.3350697 8.5346575 8.076084 2.9525094 1.2276174 -4.293642 6.07212 2.0979571 -3.5741289 -3.4644544 2.1384885 -4.3588786 -6.546231 7.1907363 13.166412 7.379695 5.134101 -0.07692557 -2.8733552 5.668618 9.065795 3.6599374 -0.30222264 -5.470062 2.222872 -4.6860147 5.0498323 1.7788045 3.5798175 4.6640925 -5.240007 -4.7403336 -6.2300878 -4.7890353 4.847702 -6.285212 -10.680299 -6.5251775 -3.0043852 2.1216154 -2.1353698 -0.40516484 6.0224543 1.5190431 1.4821277 -3.9500132 -1.5706317 10.477088 -2.9543257 -7.1635036 -5.5545425 0.33257058 -5.401778 -4.462494 -4.3123097 8.849795 0.38285398 3.0781298 -3.1574337 -1.9129934 -1.9643219 5.7224336 5.4746885 0.6055016 3.69769 2.7048063 8.121128 1.1979388 -14.694064 -4.309876 1.6528496 -4.345795 -2.5720015 -2.5335402 -1.3478415 0.72051907 -4.0440836 4.638544 1.8266252 6.0618143 -0.70250475 2.2805152 2.2697246 4.9716744 -4.1654153 13.630293 8.348087 2.8912237 -8.404999 4.135414 4.776279 0.75913835 -7.617994 -4.776418 2.5126305 7.727387 -10.731651 -4.30927 -5.896471 8.676716 1.4595768 2.5363648 -5.9736757 15.998392 -6.1383696 1.6445174 -11.287152 -6.091117 0.86321867 3.4858794 5.967112 |
135,922,733 | Adenosylcobinamide guanosyl diphosphate is a cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is a member of adenosines, a guanosine 5'-phosphate and a cobalt corrinoid. It is a conjugate acid of an adenosylcobinamide guanosyl diphosphate(1-). | 6.1212645 34.36675 -11.98593 -16.78461 4.5390825 -37.18267 -22.002878 25.992868 12.0106735 24.917568 20.825117 -51.142548 -8.060318 27.656128 7.2397738 -24.524149 22.259068 -9.155239 -66.10618 11.782632 -16.813255 -35.111217 -34.462444 -14.631115 -24.175951 20.405361 -1.4107674 35.26647 -7.3889365 -40.415646 2.2329845 -0.34761983 5.2913976 31.041359 36.45549 3.1420789 -12.981291 29.740164 7.514003 2.4828773 -22.274782 3.2615657 -0.54211897 -27.538605 -37.785633 -3.8112564 -1.2266722 6.068932 -4.0008554 22.875107 22.833126 -15.346762 18.82432 22.227959 22.817518 6.4128413 6.041418 -6.7026086 -18.077625 -17.781343 19.9497 -17.442835 5.5077205 20.795774 -23.05765 -6.4783235 16.042313 28.431108 -0.6431245 1.0494142 3.3116612 10.121739 -50.363674 -3.220437 -1.0209358 -4.7781425 -18.136387 21.878977 18.29271 32.879772 -7.914894 -23.891487 -10.331708 31.13889 8.055854 2.073992 20.86284 10.732023 19.963469 -24.342005 -16.212282 2.182621 7.645482 -2.932945 -11.404839 8.468456 14.762214 -0.53419435 -8.432372 -3.1932259 13.29676 -20.556421 -34.709152 -1.6285547 14.556347 -0.8399665 15.901729 -15.084376 0.10192162 35.98782 -20.993128 8.229065 -21.91076 -13.031201 37.17588 -9.544569 14.189998 -4.560485 22.820084 34.244476 28.8644 -7.9265513 -39.109974 -1.0832314 18.471897 -41.804684 55.86227 17.654718 -4.98522 34.65244 24.730696 -6.158697 -31.977661 26.374285 56.204174 7.7929707 12.824944 12.709816 60.108093 39.633694 -9.374309 -18.132063 2.598571 24.103525 36.03581 -33.049614 -21.982637 42.91275 -45.73629 3.628702 18.665112 3.7236118 -60.570213 -1.4526603 -9.532872 1.1760303 46.802826 38.16666 42.26027 -32.141983 -25.494396 2.338687 -32.233543 -24.064535 7.8806696 -23.449034 57.974533 24.153822 -20.463179 -5.1414003 -0.8124958 7.8771687 24.243082 -7.906885 5.4651957 -18.201136 22.859015 21.081406 -0.26462415 -1.4853066 -0.3767987 -4.368611 -17.02275 -17.816023 32.056316 -8.947553 -24.083221 10.767905 12.459402 2.373084 52.99154 23.480215 -0.31351495 -11.058556 -13.009898 10.914748 11.843989 -5.5680203 8.276789 -3.523304 -11.448772 -17.232994 15.09768 35.785336 -5.336649 -0.21261169 14.966949 -9.645287 21.358816 24.521727 6.7675095 27.076317 4.7725134 -0.04660645 17.633886 16.2766 -2.979547 10.786113 13.123138 2.0880075 10.8632145 -38.330486 -25.585424 13.494244 -38.72603 -17.49415 -0.76104033 -18.776922 0.58336174 -6.803855 -1.610707 18.889383 -15.201 -26.600649 5.0635304 17.793282 45.080494 -9.90836 3.6533332 -20.118462 9.911507 1.5553243 -24.099987 3.5237598 -1.3580726 -19.454432 8.609943 3.2079983 -0.5990618 -6.5193677 32.976383 11.305725 -11.770818 12.238697 4.980172 35.098236 18.351976 -32.721237 -5.7071385 -24.741459 -9.498341 -28.342165 -11.693557 15.776864 3.4487603 4.073618 9.942841 9.667678 10.666518 -10.299259 -12.761684 18.984615 22.000849 12.191303 32.166695 5.018712 5.4599977 -2.8326669 -6.73291 -9.064085 -7.054048 -15.487662 -1.7186122 -8.471659 16.578838 -22.501587 -12.865786 -5.3347216 23.50723 -21.361904 25.31696 -9.611079 37.594093 -3.5650468 -3.297128 -40.996048 11.176453 11.703122 10.3410425 26.427574 |
71,752,411 | O-[(5Z)-tetradecenoyl]-L-carnitine is an O-tetradecenoyl-L-carnitine in which the acyl group is specified as (5Z)-tetradecenoyl. It has a role as a human metabolite. It derives from a cis-tetradec-5-enoic acid. | 1.8675647 3.4430003 1.9811091 -6.518264 2.2696476 -6.336199 -3.258975 3.355649 -5.9989176 4.1714587 7.460092 -7.5708437 2.471044 1.3893517 -0.61681587 -4.8055987 -0.77455163 3.8423011 -11.862668 1.0508919 -4.0351944 -5.609101 0.46677876 -9.174256 -3.8150058 6.3914824 0.4498125 11.1357355 -4.4485145 -8.587658 -0.5791627 -7.128256 -2.4112644 4.7322125 7.85448 6.644667 -3.5221481 13.496636 0.10481584 8.53231 -2.870516 -6.993277 -2.1286848 -2.2669075 -11.113861 1.9351902 0.68347776 0.971125 -0.756142 3.73463 7.9271803 2.1898236 7.594114 3.0081642 5.9797854 -6.1779547 2.1567068 -0.94730663 -1.0379789 -4.2366133 0.04030852 -9.443389 1.9360591 10.234078 2.4453468 2.6061273 1.5598725 -1.0130267 5.0729527 -5.245277 0.7815758 1.375594 -6.497106 4.4482293 -1.9231269 1.8209157 -5.0701222 4.7711806 2.370206 4.3100424 -5.2062793 -1.0051819 -0.84148246 6.9788723 2.3467014 -1.4121484 2.4729872 3.3161137 9.604874 -4.1650457 -0.49463385 4.4842033 6.316465 -0.9725715 -2.0530138 1.0860142 3.066081 0.7596939 3.8548298 4.181392 4.408537 1.8327934 -3.480755 -1.6692617 -10.580939 3.4862847 -0.33473045 -3.1094732 4.3951335 9.4626 -6.4960895 1.8091741 -10.835497 -2.11674 1.9708431 4.4531755 -1.3008523 4.91487 5.0338707 7.0309443 11.841085 0.053737663 -2.5191798 -0.35171947 3.3985205 -18.43987 9.989432 13.955232 -0.74897575 7.787239 10.42771 -6.8402405 -5.1271014 3.3149204 6.105685 -0.61005336 3.035175 1.3267969 14.371553 1.7930723 -6.380953 1.6081725 0.5384687 4.46917 11.1673155 -14.000816 -1.6663433 8.890844 -7.640466 0.43769437 1.7208369 -0.7320601 -11.99151 2.2242622 -3.7385998 3.813931 3.7556634 8.751702 14.918275 -1.9123684 -10.330608 6.228064 -3.9547436 -8.242401 6.990399 -2.384459 3.9356074 10.511437 -3.746572 7.5698023 5.286901 9.833981 -0.15192012 5.1376643 -0.76037014 0.48698455 15.037729 4.6176114 -9.633986 -11.123913 3.5063403 1.7779125 -5.2814307 -2.580101 6.9985538 3.2395356 -7.5880203 2.7973576 3.6405892 7.990157 6.6272306 14.609666 -0.62569374 -2.4702554 -0.29280576 1.075011 2.9269965 6.942735 4.5271854 1.3576491 -5.8929477 -0.5830574 2.9448166 1.6936711 3.2274072 -3.7759423 2.126169 -0.7836298 3.4275017 2.065603 -4.727827 0.2626945 3.1973786 -7.097843 0.39203206 -0.77833164 -4.481477 -1.8618133 8.595632 -2.6126542 -2.522538 7.898089 -5.761939 4.0808697 -15.706132 0.83232284 -5.2172637 0.8479888 -4.456214 4.6398954 5.345943 3.7142017 -4.704498 -6.8337607 4.703955 1.4945416 11.042234 -1.8075489 -5.974316 -1.0863496 -1.3481776 0.12068718 2.8430834 -2.6145833 2.6606565 1.6209298 -0.055811554 0.63023174 -3.9887612 6.298809 5.818266 2.8423185 -1.3055066 1.5658375 1.558058 -2.1286254 7.9609623 -4.271404 -4.946061 -4.964827 4.514622 -6.524653 -0.9642037 -4.780953 6.62303 2.7062626 1.8815492 -5.2822723 7.834946 -2.700062 -5.690962 -2.352414 4.591635 5.832491 2.5018632 8.731757 -1.6156609 -2.5539854 4.0913095 -6.6275225 -5.627239 0.7548728 -3.150411 -0.41202512 6.8904786 5.078041 3.9547765 -3.987041 4.684601 2.8251097 10.2850895 4.2758703 5.877235 -3.2609303 3.7414613 -8.409305 1.3200033 3.6797252 4.282689 4.9577203 |
8,478 | Benzethonium chloride is a (synthetic) quaternary ammonium salt that is benzyldimethylamine in which the nitrogen is quaternised by a 2-{2-[p-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl group, with chloride as the counter-ion. An antiseptic and disinfectant, it is active against a broad spectrum of bacteria, fungi, moulds and viruses. It has a role as an antiseptic drug, a disinfectant, an antibacterial agent, an antiviral agent and an antifungal agent. It is a quaternary ammonium salt, a chloride salt and an aromatic ether. | -0.023308933 1.6550602 -0.32957956 -4.1767836 1.7686031 -1.7845184 -5.159594 3.9669435 -6.687357 5.53418 8.466617 -5.367176 2.0045633 10.998371 4.4648767 -4.870649 5.785144 1.9822106 -13.770184 2.6032538 -6.578807 -3.1217504 -0.09948445 -10.692197 -5.1268764 -0.41232386 -1.113899 15.151743 -5.6574826 -6.1488237 -0.72989726 -1.3998656 3.1134038 6.4482646 2.9570842 6.6856384 5.6788106 8.133741 -2.8199387 1.0235462 -3.9901915 0.58615434 1.1273308 -6.7840147 -6.601285 -2.322253 11.821259 -5.6902375 0.16717833 4.4415293 9.060726 -0.93467253 7.645993 -1.0459762 0.8077947 0.24805276 -1.9257334 -6.382544 -4.342409 -3.138741 1.739545 -4.560758 2.2063625 7.6037498 1.802085 1.6093897 0.27047276 -3.7417464 1.1673694 2.2928383 -2.7407453 4.7401247 -4.806655 7.2730618 0.1126968 2.5010087 -7.0861645 6.371604 5.416719 5.7720313 0.80944276 0.43831557 2.5535562 1.851798 -2.4210863 -3.678021 5.455403 -1.0863276 13.966754 -1.3499863 -3.4346342 -6.9833555 4.179407 0.84549356 1.1789061 3.6090584 3.3094506 2.257229 -1.0545338 4.0328107 -1.0322828 0.37894458 -0.081049465 -2.051062 -2.5840242 2.696318 -0.57124823 -4.3379946 5.665316 10.898017 -8.898313 -6.0477543 -12.470921 -4.6869493 4.0933027 1.2192217 3.5250924 1.3253529 -0.5001662 8.145994 3.54187 -1.4338472 -4.8282423 -0.4270391 4.871389 -17.27678 9.936737 10.529738 1.6399095 8.230113 9.3744 -6.60735 -7.851609 3.2268283 3.2909837 5.2394214 -2.491406 -0.7296493 5.899846 2.811604 -9.417626 1.3546565 2.5383842 4.344384 15.180941 -14.0523815 -2.42106 6.779571 -10.390985 3.9191647 9.354109 -7.2851434 -14.505642 4.651442 -5.3378677 3.2313244 -0.15563275 4.5594244 8.514272 -6.801972 -0.7041247 2.286754 -7.6815996 -6.0779576 6.241422 -0.15447669 10.336579 10.254827 -4.1634502 -0.6322307 7.1445923 6.010763 4.4860907 0.0027526915 4.8505344 -6.378458 12.217034 2.536662 -11.161154 -3.7394462 9.966587 -1.1031657 -5.262049 -4.486905 5.39191 1.1284488 -9.197789 5.3480186 -2.6019096 2.115716 9.254034 2.6522155 -1.6530495 -4.305254 0.46561763 -1.0278383 -0.47367746 -0.38975072 1.30282 2.330242 -2.2539463 -8.911541 2.260297 1.3886435 0.07470511 1.0412279 -2.8177063 -3.409639 5.828613 3.0269942 -2.1714122 5.6088877 1.0015688 -0.4733234 3.0716588 4.839674 -4.747885 8.093842 3.6765916 -0.3961335 5.1531935 -7.1572876 -7.475603 -4.518349 -13.475291 -2.07523 3.8609142 -1.7526201 3.1882064 -1.2903945 4.5816016 11.691182 1.1439906 -3.8728085 -0.6117394 0.9624665 1.6350021 0.9142239 -0.69357526 -2.294977 2.6962485 -1.0385555 1.831315 -3.4080129 0.37184596 0.49158382 4.428267 -0.5385641 -6.39913 4.3717675 0.26340443 12.299206 10.498006 0.17495777 -6.3545494 -0.70545006 2.760743 -7.2065587 -0.7561196 -6.396827 0.31250304 0.30426162 -7.1323934 -3.2696466 0.151559 -1.7147479 -1.1327572 -0.61232865 2.6792712 3.1773925 0.31671175 -4.2163663 4.1134496 7.261235 13.151236 -3.8496494 -1.0718321 4.1988096 1.3393514 -2.2365358 -8.821795 -9.215748 -11.9133415 4.921253 7.109605 -0.791982 4.063739 -3.2341936 7.218911 3.012617 5.590478 5.5432777 11.614178 -6.0873556 5.376161 -9.324876 -1.1826159 8.255717 1.5804429 3.9330587 |
56,927,921 | Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a glucosamine oligosaccharide, a mannooligosaccharide derivative and a N-glycan derivative. | -8.8120165 30.716787 17.932762 -1.0722536 3.9915075 -81.1658 8.725786 -1.6269884 50.024868 16.329176 -3.2016158 -20.890255 -39.38286 28.953344 21.533014 -12.12303 21.204664 -33.85217 -97.84498 46.357803 -22.7808 -58.826687 -44.815075 -20.436964 -38.60573 10.118687 9.27709 24.08486 6.6453557 -23.140917 8.707 -6.230971 12.934477 35.27389 69.97974 -1.2410622 -20.090736 41.363182 9.413392 -0.46553534 -46.41453 15.190657 -8.473289 5.3005185 -11.836748 1.186413 -3.9088469 28.081442 -4.075799 84.80578 28.481411 -12.506797 39.883846 4.723233 61.706093 1.2393591 -16.053654 37.873417 -15.527879 -8.367467 16.620178 -30.28702 2.1214042 22.693056 -23.47581 -2.0440145 16.13733 16.527168 -3.8618867 -32.151505 2.8578486 19.074636 -37.571804 19.475058 1.9519181 -25.861048 -67.22395 47.233757 -5.963666 9.42398 -35.077785 -29.233253 -20.53401 10.601367 21.227028 -7.379009 37.760525 11.591741 31.00341 -15.337292 -4.0561104 -2.5120952 -1.6087884 11.550706 -5.9302945 -21.969643 34.818462 12.59948 0.5557164 -14.633686 38.11088 -2.37314 -55.375614 -1.6999621 37.26904 18.230494 -1.971984 6.4751 7.8335905 18.286104 -28.20019 26.082514 18.173115 -9.317833 59.576054 -38.06699 -19.02756 19.304548 42.709152 31.900547 39.53472 13.544438 -48.61979 -14.704002 24.84336 -80.51268 63.600372 31.593908 -50.256523 32.202885 -0.92966413 15.425285 -46.82001 64.47764 87.02326 19.813723 22.96543 -13.427121 59.23063 54.793045 -34.391285 0.6413888 16.295273 16.437687 90.121895 -28.989376 -32.063557 64.92879 -50.941055 10.292085 38.372013 16.999575 -37.851334 14.585765 -1.6060807 26.652552 73.66264 41.02884 78.823555 -17.072704 -73.13244 4.3652062 -34.22668 -1.9828442 24.486877 -10.32197 114.76117 29.639942 -41.56288 -0.39141273 32.252094 44.261845 33.35232 -11.925512 -12.568794 4.2205734 51.13485 48.414185 -11.6903715 -6.1440115 -44.263046 10.149478 -39.92008 0.08685182 5.475422 -15.395196 14.667193 -34.783672 13.014012 -5.438938 26.222002 21.607065 9.024928 27.990223 3.3356416 31.240702 5.933701 3.8168526 8.099165 9.372868 4.2667427 -5.827637 22.42088 53.841255 22.851767 -4.822173 -11.933833 2.1410975 -2.859729 33.789265 8.769221 -10.836398 -32.740406 -17.086967 -22.106112 33.80028 -8.882828 1.412232 20.41048 -26.70602 -10.202704 -6.1225147 -0.9496689 38.191086 -15.777487 -40.17525 -40.087406 11.068795 20.553173 18.25669 1.4169438 10.2294445 13.019912 7.0270753 -10.28206 5.3390007 46.893757 -2.8910685 -55.976154 -24.946827 -14.342699 -7.9078794 -2.3464665 -8.646061 35.163265 10.6105175 5.619844 -30.04963 -9.652405 -8.014432 12.783047 13.408245 -26.324373 22.381224 28.354322 35.837948 -0.97086406 -60.885303 -28.087627 15.166953 -30.1944 -25.84383 11.755306 -4.264144 8.939443 -18.459398 29.534786 20.998066 38.45301 -7.549826 3.8979015 4.1023636 4.198313 2.476254 62.854015 59.058613 -5.1942906 -28.369345 29.872679 25.917791 4.9429193 -14.073037 7.2254667 -0.07367578 40.223396 -36.12485 -24.204426 -17.943464 49.039555 14.075781 17.564014 -22.720669 70.58794 -4.863074 19.83027 -57.701073 -9.871406 -15.977967 33.36106 15.706958 |
46,878,530 | 1-butylpyrraline is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a butyl group. | 0.37587044 4.2628226 -0.027603276 -2.239551 0.43590638 -1.5424576 -4.392524 3.1271892 -3.8181822 2.8124392 4.536483 -5.3593636 0.80465806 5.1915345 0.088150874 -2.8206592 2.7881525 1.6483631 -6.1178584 1.9636134 -2.818603 -1.6465652 -1.978063 -4.8654404 -1.57692 0.51985854 0.660114 4.776169 -3.2264605 -3.45091 0.23601624 -1.5861707 0.39183462 2.209376 2.652811 4.208528 1.6181734 2.7361004 -1.2052938 1.9877788 -1.5137606 -2.6324697 1.3264838 -1.2166644 -2.916352 1.6807905 3.533418 -1.1562144 0.54426104 1.3505616 3.5299737 0.51989114 2.1681504 1.8100407 -1.4951454 -1.6515925 -0.895204 -3.289803 -2.0247073 -1.133913 -1.1987087 -2.6802459 0.6314606 3.6725144 0.41062206 1.5763147 -0.36730453 -0.51077104 0.26293448 -0.6264796 1.2355806 -0.55712223 -0.8392274 0.74057895 -1.4039844 -0.19476868 -1.0381228 4.4458947 2.7860067 2.6829743 -1.0373017 -2.2331831 1.4536557 1.7665466 -0.6332685 -0.554216 1.9261035 0.053508967 5.3001966 -2.6915138 -0.56825906 0.2513099 1.6455717 -1.0453757 -0.0012761801 1.4658684 0.16241413 0.35068622 -0.6563307 1.8630822 0.33336744 -0.4666312 -3.702296 -0.78970283 -1.2830005 1.602138 1.4162655 0.5047919 1.0191556 1.9748741 -2.0171092 -0.6979621 -3.3803303 -3.064041 2.5288749 -1.9116267 0.18654549 2.2910213 1.7726581 4.1955857 2.4487982 1.0423243 -3.163146 0.19756751 1.8036349 -4.681389 3.6912336 3.7859762 0.992426 1.785328 4.403576 -0.3830957 -4.2185817 1.489598 4.22645 1.179565 1.2121832 -0.85333216 4.976787 3.0200856 -1.8567098 0.9338104 0.555045 2.433843 5.254371 -4.8466835 -2.2089767 4.1796727 -3.4291816 0.9233811 3.8398745 -1.4361745 -5.6029315 0.47952414 -1.0823526 -0.13799062 2.8847127 2.883663 3.9570835 -1.8762422 -3.2749693 1.7228127 -3.2624416 -2.85205 3.8362625 -1.6675177 4.8674026 2.4497347 -1.541438 0.64584345 1.1690501 2.4292526 2.2661116 -1.0578417 -0.6611053 -0.69352853 3.6111846 1.5412891 -3.7146745 -2.627605 2.4940329 -0.6999472 -2.9702203 -0.3394881 2.3197877 -0.7604198 -1.1001825 1.2042649 0.10206977 0.60591185 3.183983 2.3628974 -0.46291623 0.12267549 -1.2564379 0.6031583 -0.5690928 -0.0871225 0.8444509 0.8809615 0.18835033 -3.3904316 0.08875627 1.6083019 0.52162826 1.0793538 0.6448728 -0.79173607 3.1733747 1.7383581 -0.42108205 2.3600953 2.8311787 -1.0492167 1.0692356 -1.1273296 -0.85583544 0.47761583 0.6643224 -2.1730711 -0.27290824 -1.3752142 -3.7047281 0.5712284 -4.7392983 0.9147511 0.9153448 -1.3856585 -0.6943608 -0.96652704 -0.1689929 1.8626438 0.12397848 -1.3076531 -0.04427038 -1.1207346 1.0167449 0.03078311 -0.39831853 0.12592329 -0.5750699 -3.751971 -0.7816036 -0.6483605 2.4000807 0.073189676 1.7067505 1.1356773 -2.376875 3.169675 2.692497 1.8452495 2.4503415 0.26444256 -1.0353826 -2.7361832 2.510666 -3.2640393 -1.571417 -3.0399222 0.5888487 -2.7977502 -2.6868293 -0.6889031 -1.363065 0.83369374 0.94032294 -0.47515392 2.4822643 1.5897715 0.10482899 -1.6335948 -0.155007 2.4588978 3.8772376 0.8253591 0.7771729 1.3684136 1.2063494 -0.5915778 -4.6561975 -1.5764569 -3.033799 1.4391648 3.704393 -0.55391824 1.1753598 -0.63552153 2.6833959 2.147047 1.525863 1.6266217 4.902877 -1.0274618 1.7018713 -2.467382 0.517211 0.5938191 1.3430429 2.094002 |
53,477,502 | 17(R)-HDoHE is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 17(R)-HDoHE(1-). It is an enantiomer of a 17(S)-HDoHE. | 4.871362 11.005949 0.8482322 -6.043965 -3.5857499 -6.653826 -7.975394 0.80582154 -12.526257 8.889466 14.9538145 -6.794717 5.8412185 4.3773627 3.55022 -4.169897 7.585713 6.296368 -14.885843 4.8317814 -0.8734274 -2.5791159 0.46840763 -8.772424 -7.4359746 5.2187624 4.502313 13.193513 -5.5095468 -7.0908346 -0.46969247 -5.623248 -5.156917 4.975575 16.282755 8.99141 1.065443 7.477351 0.19438222 5.4802604 2.932199 -8.320069 -1.9694078 -0.54621506 -8.770513 4.3512373 0.05465679 1.60607 -3.8119662 3.4118128 9.120751 7.252355 7.2755113 6.6053677 1.4011233 -4.9385805 -3.2720277 2.199132 1.3373928 -5.8348694 1.2929485 -9.851449 -1.2298197 11.991523 2.198062 0.9081493 3.7887921 0.19191755 5.4111595 -12.33786 7.0767 -1.4687312 -5.1434226 0.29666862 -0.9434445 4.072139 -5.103978 9.445656 5.1589413 3.6243114 -3.5658197 1.7481205 3.5472798 12.771846 2.401023 -1.9036653 -3.9386017 -2.0749524 11.228503 -8.75145 3.2263167 2.2259846 9.310139 -3.0785098 -2.7606456 0.92384136 -2.016652 1.1249105 -0.56717193 3.1514163 4.8478594 -0.44049537 -6.669393 -2.25449 -6.881256 6.596953 -2.954053 2.3514712 4.7553506 6.690903 -5.505563 -0.7035348 -13.03604 -6.9956203 -1.9277695 2.3674495 -10.153578 9.841879 6.5224276 10.277379 14.301848 -0.45025355 5.890083 2.2760975 11.199738 -19.908651 10.63746 14.627042 -7.4001603 10.952065 10.242927 -7.0797887 -5.021857 1.8638396 9.243124 -6.4890876 3.1772745 -0.48622817 12.7392 5.088391 -1.7807711 0.20226595 4.3772187 5.675488 9.069192 -16.353802 -4.2571063 9.402697 -7.921611 -2.3107378 -2.5105174 -3.6916418 -12.245259 3.4941206 -0.7167381 -0.13421158 -1.7988688 9.621722 14.91702 -3.6610584 -11.485479 8.3859215 0.6863654 -4.9109073 10.495679 1.3610091 2.5916698 11.04987 -2.633134 5.2188053 -1.7953637 9.0557575 -0.55305934 4.229074 -1.1736923 4.1473303 13.065612 3.220418 -5.671368 -3.9276845 1.2115831 2.8347008 -7.249543 -0.8222964 7.974229 2.6905048 -5.8564973 -2.9167743 4.366604 7.156999 2.9367437 11.231956 2.5146894 -3.5975952 5.092302 7.823878 8.942536 3.1690536 7.1521735 2.8466046 2.6494818 3.201968 1.4419138 -1.6354825 4.230663 -4.839698 1.2358716 -7.8359203 5.206237 -4.0336957 -2.1719735 4.4884067 9.100711 -9.53786 5.9353437 -4.563972 2.8954418 -9.041476 6.020384 -4.8267736 -3.8349292 11.002991 -6.1448317 4.218562 -16.28137 5.9566045 -9.925596 -1.097543 -4.523197 6.2561545 6.46352 1.9434917 1.0697384 -5.698103 4.2924566 -1.4626048 8.617666 -4.5751557 -9.639329 -10.116581 -4.3688145 -1.6774042 1.7468379 -3.9539287 -0.2870842 5.997274 -4.6517587 0.45400414 -5.147865 13.038618 10.200938 3.027125 -0.9860406 2.7571104 4.7438707 -7.3740754 11.800437 -0.6244965 -10.738853 -6.452115 6.3192425 -5.604717 -5.6124663 -4.7547474 1.2230368 3.812059 10.901089 -3.68602 9.34979 -2.7232966 -5.315438 -1.9353541 -0.82122356 2.2185266 -1.9523 14.030061 -0.35014477 4.117184 8.25149 -5.5472994 -8.930238 9.287707 -3.5163848 4.4649544 7.8970666 8.678859 0.74889946 -4.5137267 8.438011 8.711585 4.7478476 1.3911208 5.1681232 -2.1367404 3.2414098 0.084502384 1.131751 2.2421865 1.549484 1.1078215 |
70,681 | Tetrabutylammonium chloride is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is a tetrabutylammonium salt and an organic chloride salt. | 3.4951894 2.3659594 2.6909277 -3.0105197 5.8660574 -0.2649163 -2.9777174 2.7003477 -5.5382557 3.1789362 7.428948 -7.3687773 2.3577783 1.944387 -0.671786 -5.2798934 -1.8671765 2.3199444 -7.8406954 -0.42207676 -2.483475 -3.1514928 1.06899 -6.100648 -1.5566657 4.0829673 -1.8641143 4.8500075 -4.225831 -6.456047 0.6640613 -5.5982924 -1.795091 3.3384502 4.6665163 3.320464 -1.5717196 10.674165 -0.69713175 4.5873 -2.530884 -6.8322153 -1.101572 -2.3631525 -7.15566 2.1839318 0.6323124 -0.07627656 1.1289562 2.352001 4.1294823 0.5348408 3.9433455 2.5584173 1.8820413 -4.661546 1.2868602 -2.2235947 -0.5940381 -3.1926727 -0.43806842 -7.622601 1.9482049 8.714829 5.868108 2.1328454 -1.8297105 -3.3340669 2.058925 -1.4554572 -1.1284854 -3.0221283 -3.461305 3.0283637 0.32287678 2.063675 -1.0144043 4.7272086 0.95859104 1.0239699 -3.0970607 0.20204805 0.27161384 5.7167788 -0.39731833 0.14079532 3.6147156 1.0397148 8.520688 -2.5890434 1.321267 4.9041786 3.168055 -2.0263107 -0.31143796 1.6763111 2.5782187 1.2174939 5.2988634 4.704463 3.0912006 3.489937 -1.80188 1.7097586 -6.994455 5.0951467 2.9336882 -0.52919924 1.5965077 7.817011 -4.7095413 2.7915905 -6.41692 -2.5515966 2.4735553 4.1472535 -0.42587322 3.2167268 3.127215 5.302396 9.031498 0.97204304 -4.448901 -0.33049095 2.1765409 -12.4636755 6.336713 6.650562 2.4209645 5.794001 7.400754 -5.753977 -4.328239 4.0655193 4.1167583 0.27256876 4.328885 2.015895 8.732786 0.633177 -5.5708795 3.0326517 0.2971804 0.9385382 7.184554 -7.571271 -1.9560934 6.9699802 -4.271707 2.7537985 1.2705467 -0.08995938 -6.5339866 2.0087326 -4.973718 2.0651498 2.6154833 6.3622913 10.017656 -0.7535331 -3.9886959 2.9314537 -5.5862556 -4.6553473 7.5014186 -0.045640312 3.3572133 6.226588 -2.954389 5.7614026 6.3025537 9.696078 -1.0009401 2.9453273 -2.083073 1.5812968 10.745848 3.084348 -7.6925 -9.539592 -0.25765753 2.4939802 -3.3112268 -2.0003252 6.4539266 1.508524 -3.5101545 1.9198825 1.8149767 4.387694 2.4175053 10.321649 -2.7993844 0.8874462 0.8981929 0.32251805 0.5711695 3.7081406 2.839467 2.1321766 -2.0550504 -1.9834361 1.026644 1.8294132 2.10706 -2.8614843 0.09065912 -0.96415734 0.22300895 2.4568489 -5.093709 -0.89274454 4.1148734 -4.6729107 -0.8917138 0.8644128 -3.1349628 -0.36887997 4.127843 -2.4618592 -2.786309 3.285873 -3.323282 1.8634883 -11.562162 -0.37399703 -5.010953 -2.2506778 -1.0756739 2.1897168 1.7003515 1.9341173 -1.4623181 -3.8121808 2.4954443 1.3174901 7.5173874 -0.6698744 -5.1055646 0.48229694 -0.7760931 -1.4020123 3.380232 -1.3699845 2.5834696 1.9780818 3.5005407 -0.5834739 -3.3512251 4.185965 2.2015207 2.9632497 1.2553821 1.7447762 1.5952464 -2.0018573 3.1926868 -2.4780495 -4.736675 -5.2257776 3.9779625 -1.9102681 -2.8620653 -4.7638316 7.2765346 1.0718174 0.15292166 -4.3157663 6.136322 -0.18692335 -1.0893087 -4.596346 2.1327727 1.7012103 1.0228317 4.968077 -1.6271733 -0.652668 5.3917136 -2.7125223 -1.4475044 -1.3247988 -3.0269706 -0.035995305 6.388553 3.7570028 2.9828222 -1.8542619 2.4237537 3.147234 5.8361626 3.6566513 4.6208277 -3.3300624 4.8273335 -6.3577213 -0.38575453 2.2987618 1.8366964 2.8458142 |
523,497 | Veratryl alcohol methyl ether is a dimethoxybenzene that is the methyl ether derivative of veratryl alcohol. It derives from a (3,4-dimethoxyphenyl)methanol. | -3.3650353 1.5157623 0.17345086 -1.1352805 0.1680092 -3.4448602 -4.669515 -1.878673 -0.9639699 1.0905455 5.0847793 -4.7530255 0.94325435 7.978379 3.3215213 -0.35859817 1.9442312 0.20624611 -6.233891 4.451702 -0.6805345 -0.50764835 1.3510638 -3.9684823 -1.8814489 -0.5783515 -1.650879 6.3894553 -1.2069439 -0.81305265 2.2288244 -0.9419084 1.9491967 2.8226147 0.21883842 2.6691527 -0.09867285 1.7753493 0.15645847 -1.4321795 -0.2515662 2.9993513 -0.54010844 -4.2159038 1.6438941 -5.8799386 3.951822 -4.225974 1.7295165 2.4767818 3.6649702 -2.1138701 2.3796966 2.0000286 -0.04070895 0.6456644 -1.0390579 -2.5075316 -3.0133076 -1.7645625 -3.1832206 -1.4856249 -2.6084867 4.159073 0.9709412 -2.3147435 0.20497341 -0.790108 1.0829437 2.1079361 -0.20790099 0.20049724 -0.6265311 1.9099758 -1.3270534 -0.7556944 -4.240521 6.038919 3.2035136 4.4700947 -0.71425766 -2.353297 -0.052326977 -0.70946556 1.1041769 -0.969331 -1.8714528 -2.110743 7.1313 -1.780674 -2.7444441 -1.8702071 1.9745709 -0.0039272606 2.2282073 1.4398649 1.4831138 0.3731967 0.072514385 -0.39775676 0.21996161 -3.687639 -2.8537846 -2.2366703 0.8845636 2.633192 1.2885703 -6.0647206 1.1011341 2.7885668 -1.9293861 -2.0695522 -4.57122 -1.202376 3.8760743 -1.126563 1.8825775 0.7694604 0.34428614 0.6779718 2.6276283 0.36640182 -1.8337166 0.40003958 4.238286 -6.457929 4.0810423 2.4116814 -1.9846812 1.8210194 2.6689692 0.49894267 -4.5370936 2.5602255 4.056204 3.099562 -0.40186948 0.2253595 2.7809656 3.368583 -3.1780736 0.0872948 -2.659432 0.02617094 5.0779185 -6.088242 -1.0720682 1.0329682 -3.04232 2.6650655 3.9185357 -1.5311396 -6.2625866 1.8035176 -1.4602252 3.229902 3.1233523 0.75738347 3.0187483 -4.3448505 -4.4451356 -0.33074558 -1.9626635 -1.4994743 5.296804 -2.105742 5.9827433 4.0237613 -2.7350276 -0.45823056 3.023894 1.3667344 3.0432806 -0.16360009 2.0431094 -2.2625072 2.914254 2.2711077 -3.8642042 -0.9042912 2.7834651 0.25933462 -2.4776802 -1.943783 3.1993384 -1.3955507 -3.2496426 2.4599214 0.21519032 1.2724565 0.8697617 -1.7318146 1.4183941 -1.3543398 -1.0272422 -0.32086933 0.8291957 -1.8919768 1.1448021 -0.13554649 0.659484 -1.9357213 1.3503687 2.3283513 0.6173933 0.2940496 -1.3404355 0.6875475 2.3095932 2.5751538 -2.1195045 1.9378835 0.77595073 -1.219588 1.7197359 0.7985718 -1.6452675 3.5088382 0.7644918 -0.7677975 3.2282214 -4.6347556 -3.425913 0.78243303 -4.2371354 -0.8873335 4.5152926 -0.57600826 -0.6208986 -2.2539349 1.6951735 6.0031147 -0.8280773 -2.9215882 -0.74201775 1.2763836 -0.7470514 0.20761421 -0.8698085 0.27151275 -0.004029259 -0.8864095 -0.17794777 -0.56276125 0.5184108 -1.3078645 2.2266505 -0.45797566 -1.3810978 0.44458902 -1.3174382 1.9185073 3.5715687 -0.89725155 -2.0729697 -0.717522 0.021367595 -3.1879847 0.46412337 -2.3827426 -1.3773346 -2.4576566 -3.0885465 2.1115875 -1.7172961 -0.49199942 -2.480746 0.96300316 -0.66989315 2.3637767 0.6732727 -2.650718 1.047976 3.1802368 6.2334447 -2.3021083 1.977977 2.0738852 2.2273202 0.1560207 -5.4118743 -3.4534981 -5.620467 4.155742 4.159394 -1.3122352 4.248358 0.020986468 2.7616923 -0.96214414 1.0999358 1.1651723 5.283498 -2.4818296 2.2699082 -1.9858458 -1.0533618 -0.45560527 0.49214125 4.807697 |
24,208,700 | (S)-miconazole nitrate is an organic nitrate salt prepared from equimolar amounts of (S)-miconazole and nitric acid. It contains a (S)-miconazole. It is an enantiomer of a (R)-miconazole nitrate. | -3.6902473 10.064434 -2.6297839 -5.764674 4.414989 -9.745711 -17.691177 3.1434047 -2.9076843 -0.81384057 11.868836 -9.105149 0.11947406 8.218309 2.729099 2.0098014 -0.46046263 2.3174999 -17.534521 6.9860525 -10.877073 -4.3621964 -1.0150318 -9.336876 -2.050728 1.4788045 -4.7587633 11.089035 -1.7419157 -6.7707434 -2.7477095 -6.0192733 8.957705 5.704034 -0.6333918 8.639123 6.0128117 2.7777097 0.40152365 -1.5599501 -7.262298 -4.427367 4.1390247 -6.4806423 -4.4966125 -3.8455703 11.316016 -9.70035 -3.4399118 3.0909867 9.2860775 0.4280936 10.865401 3.9615114 2.0804448 2.082009 -5.04554 -5.1563764 -9.087265 -0.4642383 -1.889 -1.1876345 2.4613667 5.693766 -0.8809125 2.3972967 2.131234 2.8227146 -1.0297081 4.747026 1.8791015 6.8686223 1.3568826 -0.18015966 -5.343639 0.36576265 -1.6632379 7.497481 12.54141 9.07091 3.0969393 -4.724474 2.0151362 -2.7515674 -2.6329162 -3.615201 2.3545716 4.064565 13.895056 -0.41717267 -2.567243 -9.086893 2.237916 2.7884865 -0.7319234 5.260501 -4.0188084 2.4260843 -9.05285 0.9391575 0.7014272 -1.1540684 -9.620461 -5.866237 1.4600487 0.029410452 1.164625 -3.2118483 1.8458902 5.421155 -4.7352233 -11.590169 -4.700006 -4.4195614 6.83267 -4.3626833 2.367268 3.7421107 0.23061657 6.062925 5.5887203 -7.83426 -9.230329 -2.9241958 7.5401344 -6.1406307 9.033106 7.2433133 2.3032112 2.055695 4.15733 -3.0667562 -12.013147 8.332222 10.4750595 6.7790318 -0.45998242 -5.151674 7.40367 4.1269817 2.726714 1.2928429 1.3332875 0.7585008 10.76342 -15.503094 -3.418323 9.224548 -10.24402 0.9016999 10.690736 -3.9198909 -11.303716 -1.2676532 2.4750853 1.6380795 10.328048 1.0166475 -1.6038352 -6.544813 -0.59028035 -2.1190002 -10.801327 -5.535133 2.8274333 -8.650562 19.466644 5.8261504 -5.833331 -2.3179286 -1.627527 -2.0215864 11.256146 -6.5659747 6.498327 -7.954855 7.540771 -4.61979 -6.747433 -0.09452715 6.94895 0.86228967 -7.1639204 -5.1090736 9.694022 2.412316 -9.598596 5.3884716 -3.4139192 -1.3938153 15.809398 2.2226684 -2.2681794 -4.0028524 -8.146094 -3.385608 1.8619826 -6.7457404 -3.369065 -4.332887 3.6266067 -12.634978 5.708563 2.494199 2.182274 2.7685523 -0.982706 -3.6034172 8.527621 2.7405405 -5.777636 9.81123 5.45322 4.832523 4.6033354 0.22514045 -4.494623 2.1921494 -3.5375288 -1.546656 8.221441 -16.136168 -9.005898 -3.842668 -6.806314 0.5007113 8.300409 -12.662479 4.6407557 -7.0376177 4.7468243 12.361424 5.3278766 0.38435733 -1.3529538 0.9278495 1.1305509 4.0622983 -1.5210061 5.857608 1.806292 -9.879898 -4.92003 4.6697865 -0.48670554 -2.612979 9.557698 1.7911731 -9.362379 0.7841547 3.396191 8.210578 9.072061 -5.327348 -8.709077 -4.2265744 5.5620117 -4.6495867 0.21173333 -8.247366 1.3061002 1.1023017 -3.1179879 6.8530655 -7.5427876 -4.312192 -3.3286245 1.2791313 1.9772322 6.223165 3.457777 -4.511829 3.3719087 11.05723 20.10751 -7.303799 6.0873103 4.9638195 -5.45026 0.5945327 -9.438941 -10.19599 -7.0341625 7.908404 4.794869 0.45730382 4.100173 -5.022807 2.3417017 -2.5893261 4.803553 8.1589575 4.891134 -10.763356 9.32595 0.09289742 1.2243638 5.1149254 0.83110434 1.9848212 |
151,014 | Isopentadecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate. | 0.53421456 1.6941192 -0.58445996 -5.0381966 -0.070491806 -3.7081819 -0.67007124 3.6974785 -3.1453655 1.6159616 2.024216 -7.2137437 0.08471498 -1.2306081 -1.5659606 -2.8875144 -1.2072399 1.6551341 -5.65507 0.09610602 -4.2700024 -2.6500065 -0.8082552 -8.535738 -1.6306875 4.1661816 0.64913946 6.179716 -3.90551 -3.75875 0.5387478 -3.149572 -0.59516263 4.902427 4.506453 4.314306 -3.5992885 8.231779 -2.221687 5.2954454 -1.541202 -4.8242874 -0.48846942 -1.7349784 -7.863195 -0.66641915 -1.2246073 2.1277223 0.004305657 4.8781176 4.187326 2.080434 3.417176 4.4068832 2.5834675 -4.000423 1.522657 -1.2188827 0.48539793 -2.7577612 -1.5008695 -7.814995 1.9142114 8.659605 2.207321 0.6559132 0.7723728 0.4721756 1.6779786 -1.6160692 0.059557438 0.8642633 -4.1191344 2.7892032 -1.7695941 -1.0457858 -1.3911976 3.64642 1.2825633 2.1305969 -4.1954737 -1.0052285 -0.5556331 4.857687 1.8594694 -1.3870627 1.519978 2.0226057 7.9447 -3.7280753 0.23585753 3.9699137 3.1164718 -0.36462113 0.3244551 0.4172582 0.114635766 0.34514648 1.744611 4.6166215 2.89722 2.1731021 -3.3381603 -0.7926569 -4.9750075 3.1613488 -0.5988208 1.2682413 1.6237235 5.595839 -2.9891286 2.5229611 -5.8136334 -1.1177673 -0.128904 -1.1868459 0.42652014 3.1000438 2.761221 6.9302583 6.1442213 3.344227 -4.3573184 0.30791858 1.0620364 -8.537732 4.833923 7.0845203 0.28051513 2.4955897 8.41935 -4.6852927 -3.361179 2.136438 3.4955256 -1.9787064 2.3558354 2.6556706 10.217923 -0.65552574 -5.105777 0.5942369 -0.3310716 3.9271998 6.7869954 -10.7043915 -4.0846834 6.1651435 -5.2814846 0.83197 1.3144817 -1.5320656 -5.8062816 2.9307039 -2.5702307 1.0555817 3.5805113 6.5399504 8.898205 -0.5693747 -6.404811 1.5583098 -3.3216066 -5.393386 3.4293952 -0.008615106 4.5828266 5.930128 -2.9975417 3.5790684 1.5907191 5.6903806 -0.6306536 1.1746116 -2.0285695 -1.8589699 8.305808 4.3495173 -8.991702 -9.389499 2.1016617 0.165255 -3.1637788 1.6197194 5.299242 3.5625446 -2.3880982 1.4504125 3.0148895 7.1714444 2.943359 8.101219 -1.815658 -1.6607181 -0.71914655 0.28318638 1.348052 5.0892963 3.7693713 0.7316582 -4.764055 0.009558931 2.09518 3.7394097 0.0047612824 -5.179617 1.6841081 0.2697009 0.9085959 0.6987003 -1.66376 -0.8330624 1.800457 -5.923403 0.9608553 -1.1014564 -5.1398754 -1.0318276 5.550488 -1.9519455 -2.5094101 3.2249906 -3.9696496 3.1785924 -11.775628 1.3682706 -2.7559154 1.8046575 -5.2756815 5.340027 0.39382583 1.6467979 -4.8259497 -3.1907558 1.3341349 0.18764377 6.6808815 0.3654235 -2.5251594 0.51108134 -1.8545709 -0.84951276 1.9291708 -0.97017324 2.3177264 1.2489328 1.3234422 -1.5340044 -3.473281 3.1205428 4.598895 -0.7661664 -1.6376345 1.8880731 0.17768979 -1.9660456 4.114839 -3.9368546 -4.1296234 -1.996773 1.0422395 -3.8781936 -0.84421873 -1.5091074 2.8661559 1.0092264 1.0881631 -4.3050714 4.274326 -2.3287368 -3.3299842 -3.0250437 1.1921628 2.4636745 1.2631452 5.8928876 -1.9058357 -1.5823213 2.9308493 -3.497718 -5.21513 0.082579285 -1.2390809 -1.430303 5.5879035 1.757069 0.019590415 0.20696549 4.5960813 3.2753823 6.505736 1.3458252 4.17139 -1.6084443 0.43403596 -6.171731 2.9464922 -0.57254606 3.1317532 3.8434954 |
45,480,613 | Glutathione amide disulfide is the disulfide arising by oxidative dimerisation of glutathione amide. It is a glutathione derivative, an organic disulfide and a carboxamide. It is a tautomer of a glutathione amide disulfide dizwitterion. | -1.457268 7.265375 -0.7397448 -13.72777 2.5388324 -15.91624 -1.0580494 9.037123 -7.241868 3.8267546 5.812515 -13.018213 2.432429 -10.34605 -4.1866584 -11.313693 -1.670967 -1.9460151 -15.265035 8.708726 -11.974073 -11.679391 -8.4455185 -14.680342 -3.382369 9.02541 9.47978 5.6947956 -8.999281 -14.548731 -2.541849 -7.132247 2.5692263 14.700039 5.1650987 8.110372 -5.566123 11.686094 4.2118735 17.564186 -5.8506265 -2.2931354 -1.604591 0.99776006 -19.474659 0.34669203 -1.7273402 4.8747835 -7.9553995 10.965164 9.037082 4.79611 2.4212613 9.156841 9.508863 -1.2974713 7.4412746 1.3360205 -0.68962324 -6.53462 -1.5324886 -7.787828 11.351143 8.6123 -10.976026 7.8888855 8.11793 5.603161 -1.8552775 4.1343184 5.279129 9.978845 -13.144142 0.5585656 -8.013084 -1.3356038 -7.677334 -2.5896769 -0.0051368475 11.261778 -15.129899 -8.986577 -7.012862 10.497994 10.168572 -6.076489 -2.3928914 9.363171 6.487778 1.0370572 -2.8996854 4.2592587 -1.8183581 11.515997 -2.6051824 -0.26479948 2.8388333 -5.301457 -6.738925 4.0850315 6.085086 6.747599 -7.3245773 -5.6051784 -1.4437568 -5.3638573 -3.2901773 -0.24212039 -2.2374785 9.918759 -9.283568 -5.710513 -10.867668 3.2355812 0.8123021 -3.6027904 4.4748626 6.353441 3.2521014 11.347352 4.8670197 -1.4936284 -8.562494 -2.346326 5.044828 -11.048914 17.647423 14.455353 -2.041447 4.6555824 17.867506 1.2310662 -7.2225084 12.930526 11.104033 -4.6738977 -5.397222 0.96011376 22.984787 1.2532736 -0.6951887 -4.3389254 5.4140334 12.778373 17.371346 -16.200527 -4.7167726 11.9026375 -11.815727 1.3505192 5.778344 -0.6415967 -6.3643236 3.605515 -2.0223248 0.88841665 13.082608 8.958298 12.31059 -6.919933 -18.613396 0.65168935 -5.4326024 -11.028765 4.6611834 -13.783156 18.595535 8.756072 -9.560536 0.3672646 -6.5134745 6.2567444 4.427422 1.5112306 0.6135018 -6.215598 21.953466 13.929336 -15.711851 -20.039164 11.144503 -4.184517 -10.029444 5.184766 11.089701 9.194717 -6.5909266 -1.3401699 8.545299 9.644103 14.630903 12.625944 3.5903335 -9.070093 -8.8294 2.9512658 4.9252496 7.1406446 5.391836 -5.040101 -12.801123 -7.6540384 3.564931 8.704476 -3.4650724 -5.3311543 8.002595 5.8757124 8.1816225 6.7561026 1.7674806 3.0799584 1.3905555 -3.5063696 7.524405 6.0490265 -14.449445 -2.2181935 8.001164 2.500437 0.09422326 9.409799 -9.478345 7.55858 -18.690487 2.885002 -6.027224 3.2128606 -13.697914 8.969164 -0.8552047 5.1896014 -15.756574 -8.664212 4.560613 7.421586 11.584938 -1.9215565 -0.9229232 -0.40009618 7.970517 2.5308504 -1.5169108 -2.650763 1.6696832 -8.527373 1.4602773 -4.074729 -7.682729 5.4983664 15.886119 4.368191 -3.5965557 6.4376984 -5.8040223 2.7580898 15.660782 -9.019121 2.900715 -4.121008 3.4284704 -14.4966135 -2.3566844 -0.99694747 6.3187695 1.2453634 10.204656 8.828163 14.629056 -7.3945513 -7.1708565 2.1960301 10.220027 10.317977 11.903143 -1.3520167 -3.5225177 -0.48551035 -3.4143052 -3.9971905 -9.535951 -0.625338 1.1114719 1.5521518 12.393264 -0.6342476 1.7739735 2.7813091 8.756173 -5.1502705 21.974693 -4.8113394 8.425422 -3.6447508 -1.7951236 -12.76672 5.5456963 2.3213973 10.367184 6.038089 |
71,581,065 | 1-archaetidyl-1D-myo-inositol 3-phosphate is a glycerophosphoinositol phosphate that is 1-archaetidyl-1D-myo-inositol bearing an additional phospho substituent at position 3. It is an ether lipid and a glycerophosphoinositol phosphate. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 1-archaetidyl-1D-myo-inositol 3-phosphate(3-). | 3.378154 13.17713 -0.31339434 -18.346708 1.0878572 -22.500027 2.0092902 11.10115 -0.8787157 7.234632 6.215254 -27.909271 -5.1074624 11.612223 -1.5411682 -7.8664436 -3.0595038 -4.451314 -28.05658 11.22084 -23.801487 -16.09447 -15.58279 -22.21135 -18.028236 9.234862 3.6871345 28.337307 -10.894068 -12.609296 1.946682 -4.5351214 -6.4176383 17.760174 29.277126 10.651338 -7.4802322 17.696085 -11.346964 6.6037397 -6.285453 -10.658651 -7.661459 -11.2428465 -26.752731 -1.0992962 0.37664843 8.448321 0.60990036 23.570562 16.332115 -0.8237227 11.214863 7.9976773 17.898855 -11.072163 3.5964637 2.602827 -5.3680887 -11.572167 -2.992106 -27.129751 15.470716 32.296562 -0.80341715 7.6484475 8.534129 0.5555501 5.650624 -4.981228 -1.2113885 9.837166 -23.763813 10.084181 -6.7108765 0.5209741 -17.834812 22.556087 5.026478 12.073222 -16.61251 -0.04875776 -3.1066108 10.687269 3.7844005 -8.151218 19.04034 6.675382 35.53565 -8.433453 -3.2552867 1.5024605 6.1201897 -4.3357778 -3.227115 7.123922 5.775452 2.602892 5.0583324 10.329437 13.76767 11.810209 -15.748074 -6.9265256 -6.617524 4.9493966 -4.7340508 4.9235053 1.5013124 21.428183 -18.52866 -2.6174703 -17.997772 0.6625266 8.094269 -7.2419586 -3.4737408 9.143053 14.629232 23.052923 22.605968 11.0112915 -22.579168 4.7277207 2.0527198 -32.364864 28.670284 29.726202 -10.748571 9.756339 27.40033 -6.95683 -20.327076 16.678247 21.178444 -3.9872699 5.099094 5.427 37.00439 2.6550717 -16.400549 1.4511693 -0.46147084 11.874827 25.703987 -33.41041 -8.879415 22.79573 -21.986132 4.4572744 7.2180257 -1.4272963 -26.448696 12.790658 -0.6448282 0.76666594 19.542463 24.52219 29.737814 -4.736859 -20.457806 5.061682 -16.199125 -16.814337 6.322255 -4.347194 27.910215 13.951515 -16.044853 4.45521 10.541707 27.41665 -0.7867516 0.8212063 -9.153736 -12.47562 28.90071 19.203465 -23.048996 -29.327486 1.1751866 2.980394 -10.508361 3.6479003 15.933115 8.977924 2.4973755 3.094496 9.363162 16.319376 9.563565 29.323057 -3.7380881 -8.4136095 0.2871195 2.3647795 2.3014634 9.373394 2.821558 3.6174667 -10.078241 0.72455484 13.015039 18.708818 7.346509 -6.589483 2.0440834 -0.2590052 8.093393 11.242982 -1.4022634 -7.496375 -9.348396 -10.959157 -10.208206 5.5524464 -7.264503 6.4712243 20.155851 -6.103227 -9.459684 -0.56474876 -9.109391 10.594473 -31.866138 -5.839374 -14.996627 6.5941186 -7.4131093 13.96604 5.4090443 7.6485944 -10.330237 -8.644252 9.588818 -3.4068666 24.254286 -3.1884828 -9.623012 -4.6195745 -7.5523634 4.852538 7.09982 -7.3066807 16.473543 5.5071435 -5.3910656 -10.38883 -7.5628934 1.7285042 9.768302 0.91805786 2.2373192 9.430752 2.0212705 0.94034153 5.740844 -17.30038 -8.265905 8.026192 -1.0439276 -6.3510237 -1.2315456 -0.9511294 19.028559 5.4688087 9.429102 -1.743357 12.340466 -7.9827952 -3.5023131 -8.452486 2.1886404 -4.578825 25.314281 19.131834 -0.091804266 -8.690979 10.224298 -2.78365 -7.7070746 -3.4344654 -8.432787 1.6086326 21.692837 -3.8728018 -6.7447863 -7.4059067 13.743306 5.969466 13.915211 2.9326663 20.633413 -13.521162 -1.3520932 -28.705534 -1.9914331 2.441503 7.8586645 11.038783 |
5,281,606 | Chlorflavonin is a dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has a role as an Aspergillus metabolite and an antifungal agent. It is a trimethoxyflavone, a dihydroxyflavone and a member of monochlorobenzenes. | -4.6770535 2.646098 -3.0107446 -1.311894 -0.24628715 -7.577809 -7.1811514 -0.6258707 1.0300958 -0.85689276 10.635787 -9.6861925 -1.0990597 15.771209 7.852278 0.58092445 6.7904487 -0.18521646 -16.209974 8.022705 -3.4616122 -5.8924203 2.027269 -5.1155024 -0.35735577 -1.801964 -2.497003 11.241328 -1.1580832 -2.3965185 1.4148631 -1.8617029 6.6462903 5.700292 2.2110572 6.2454634 0.2690116 1.9069642 2.3365204 -3.4815092 0.0020136237 2.4494903 -2.9378803 -9.998224 4.305716 -6.389132 9.117702 -8.3754425 4.26154 7.051446 6.5909944 -1.8018949 5.2010527 6.2349257 -0.39392933 4.079068 -6.6097884 -4.726339 -6.0773435 -3.4702048 -3.2863607 -2.2526147 -3.0775933 5.237433 -0.6526999 -2.952021 2.403957 3.2158294 -0.4979052 6.443521 3.048987 -1.6625799 -0.85844004 1.0596108 -2.621071 -4.267539 -7.633598 13.846983 10.587565 10.524553 -1.2434211 -6.428756 -0.7410179 -0.41423315 1.5287939 -1.1560467 -3.127772 -4.476842 13.548659 -3.2273061 -3.0639436 -6.463815 1.5671983 0.48080176 3.5649521 3.4039328 2.0625298 0.9889673 -2.6731129 -0.35115147 0.85508054 -9.147976 -8.752945 -3.910751 4.6481056 4.1738305 0.8105681 -6.7414994 3.498103 -0.56111914 -4.9241138 -2.7383394 -5.8114753 -0.7198268 8.068147 -3.9779334 0.9517426 -1.0285474 2.5530655 5.9178715 6.169778 -0.23459451 -5.383851 -1.9504827 9.019589 -8.611597 7.158575 3.9812937 -7.3529334 3.2259073 3.6075087 1.1343181 -11.104988 4.6948075 12.366309 6.3852696 -1.5008403 -3.412856 3.9304402 9.642799 -4.471775 -2.8726466 -4.4466643 4.8288655 11.034177 -9.04268 -2.16142 1.5448902 -6.7184663 0.24403434 8.694953 -2.971686 -16.082481 4.333646 -3.258513 4.2463617 8.513033 0.4404893 0.55125135 -9.171841 -5.3505216 1.024102 -3.4557102 -3.6927142 11.493746 -5.1844487 13.683117 8.356835 -4.1705995 -4.306943 2.2176068 3.4784718 7.1271005 -2.9721122 2.7573555 -2.34846 5.1380424 1.1728504 -5.377209 1.9484186 4.7037234 -1.0629791 -7.997096 -4.6498613 5.1460705 -3.1500669 -7.9401007 5.7161694 0.7180902 1.1599094 3.8607068 -1.4458641 1.8010137 -0.5144311 -6.481134 -1.480829 3.5338693 -5.4715986 -1.5252391 -2.1015944 2.9245827 -7.98633 4.0482593 3.8799217 0.3284926 -0.38963756 -2.5579238 -1.6817255 4.782423 1.5278697 -5.1120768 6.8684425 0.75249785 -0.5475516 4.6264515 1.1766719 -1.3283824 6.3100495 -1.8743827 -2.6792748 4.2359757 -10.027215 -5.3046675 -0.6253799 -6.4126105 -3.044939 10.12998 -4.772868 3.2969248 -5.9150763 6.0839133 10.615102 1.9642467 -2.1016622 -3.1046786 0.2569433 -2.2491086 0.35113963 -1.8401759 -1.7623197 0.0055863857 -7.267148 -4.4686337 -0.11679742 2.4101555 -1.1680926 5.7723565 -0.55597353 -3.3950136 1.1035359 -1.0689061 5.5496106 7.0184155 -1.5228121 -4.807889 -2.5456204 2.453533 -7.4108057 3.03708 -6.3593082 -1.6112361 -5.800757 -5.3716154 5.9754233 -6.5621047 -0.4579473 -2.3411012 1.5619218 0.7304655 5.79943 5.7213407 -5.5277743 0.80496687 11.606754 12.066769 -2.7243392 6.3391147 5.741411 3.4111903 -1.8523698 -13.28667 -7.70494 -9.906699 8.632071 7.069269 -5.2665963 5.6425447 -0.006046325 7.239513 0.25958997 1.286978 1.7935963 9.301747 -4.775814 3.7680566 -4.288569 0.6874108 -0.22980124 2.60282 6.239735 |
145,944,430 | Tauroursocholate is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a tauroursocholic acid. | 6.1349015 6.2981606 -0.5273634 -4.880022 -2.1507998 -11.311483 -5.199765 4.0901594 2.0589051 11.490041 8.4188175 -9.382747 -3.253521 8.723441 3.084295 -1.878141 9.102228 -4.26187 -15.136693 7.8844004 -11.8883 -12.875068 -10.064732 -6.2055483 -9.893188 5.534304 5.951438 16.141506 -4.254272 -9.059537 -1.0997689 0.044418003 -2.5002415 11.2221575 13.071713 1.367743 -3.3100104 9.433722 -7.3891935 1.6784284 -9.048074 -1.4343653 10.751553 1.2051562 -7.3742356 -1.4876099 4.2743316 -0.034359336 -3.9746418 10.475335 6.923019 -3.2425973 9.815353 -0.10383913 4.88731 5.312318 -0.5856508 7.87568 -2.6134074 -3.2098854 8.58629 -7.518414 -1.0315638 11.193892 -6.14949 -3.739262 4.4427624 6.385572 2.5770774 -6.3039656 -4.059871 4.0270147 -9.187306 1.9310865 2.5190403 -7.946718 -7.631607 9.918713 5.7745705 6.3170323 -4.564489 -5.0025973 -4.1419783 10.09952 2.8816736 -8.70771 4.598077 -1.8099254 15.028527 -4.3865056 5.0886173 -0.080801964 -4.130695 4.044599 -3.8606167 5.2775774 3.913196 -0.210456 -4.9686093 -1.2904401 0.7661543 -4.7404385 -12.316185 1.6152979 7.4664583 5.163538 -10.056924 -7.4875154 -4.745755 11.153207 -15.890962 2.6289797 6.4587517 -1.7247247 9.569384 -7.2332077 -0.8296515 1.9146079 5.436 13.038336 8.288715 2.5456586 -8.775785 -4.146035 8.135237 -14.486549 14.360153 5.4182982 -6.4199224 10.805571 7.0786014 1.2310061 -10.364973 6.2375216 10.514928 -0.2662769 8.793086 1.8511946 12.604201 9.62953 -8.730434 1.2052882 3.0551682 5.7514706 7.532277 -5.232545 -9.819564 10.5094795 -7.7060723 0.731139 1.1034573 -3.228282 -6.3767467 0.65611213 3.4834201 -2.684674 11.30504 6.3946414 11.23312 -4.0172815 -12.426784 0.75141245 -10.413224 -4.144025 -9.446855 -4.4721284 13.137792 4.5294895 -11.458554 -3.2533166 0.8948258 6.6746125 2.6394925 2.3410819 -3.491577 -2.783545 6.8868146 15.265743 -5.426279 -1.5519955 -1.7905849 8.477053 -9.165556 2.447457 6.233367 2.8107615 0.141463 -2.7030258 4.5185957 5.697719 10.565638 11.918904 5.036013 -5.3300314 0.89510846 3.6471004 8.188732 3.577586 2.907405 4.200367 2.4293451 -1.7688384 9.689588 11.45199 5.4253955 4.3523893 3.2877936 0.19317877 3.661181 9.54355 0.22110355 -1.5371351 -8.046535 -6.3745584 1.6519244 4.0806527 -0.18952376 -4.9444957 -1.5614378 -2.2025661 2.351772 -5.681388 -6.042805 3.5500314 -2.1778193 -10.526869 -6.916419 4.0814075 0.13511623 7.1441965 0.7930239 0.90140384 0.95268667 1.397986 2.1330242 3.709739 8.782485 0.83739513 -2.4918196 -8.793299 -5.441577 -1.4879714 -4.532239 2.1643982 -3.0981805 0.6536247 1.3839629 1.9768907 -3.9535317 -5.633522 6.715276 2.7578037 -2.7414935 3.8680725 -1.5799197 7.361849 6.9195633 -7.0851583 -1.8567405 2.3514311 -4.373044 -1.8652815 -2.828522 1.9192413 -2.4830627 -4.729851 3.588505 -0.5443045 8.479444 -0.920721 -2.1831799 -2.5406563 -1.135211 7.417512 13.913847 1.4884992 -0.9649999 -4.956581 0.026063196 -6.8341465 -8.432192 -4.0604525 1.2471455 0.839054 7.061634 -11.187817 -10.352274 -2.7944448 13.980736 4.11517 7.6614814 -4.730337 17.275475 0.13002098 -4.404543 -15.851667 2.1520376 -1.3706703 6.806622 6.447521 |
50,909,895 | DTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose is a dTDP-4-acetamido-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-). | 2.0190215 12.772465 -1.3514918 0.19429246 1.0604417 -18.299774 2.5663157 6.992029 13.308489 4.0355554 4.667931 -7.6341734 -5.285786 14.018927 3.1632504 -1.4463977 8.283775 -3.9549706 -26.362913 13.652742 -8.718856 -16.594624 -12.9490795 -4.6959662 -10.096526 0.2304634 0.56789696 11.106557 -1.1499981 -9.79653 0.9144007 0.09155729 4.3725133 10.160779 16.915827 3.3808875 0.58691764 10.047912 -2.0717099 -3.270805 -7.192963 7.4517517 -0.6143664 -5.441687 -8.4539385 0.44670984 3.094739 2.901356 1.8177155 10.656998 11.937617 -5.9115057 8.207667 5.5997 13.434579 -4.314085 -3.7763216 1.6529622 -8.130904 -3.934551 3.8355982 -3.8663902 5.3375583 9.345246 -7.681913 1.3579868 3.1771579 5.7772512 4.2892084 -4.4033155 2.528491 5.2505207 -15.9984255 4.684648 0.027327932 -3.4387908 -17.946087 11.242305 4.953596 5.5963078 -9.078338 -9.425844 -0.676841 4.7887664 -0.36986625 -3.733829 11.64784 2.493006 10.266251 -7.5735707 -4.0899396 0.6237539 3.2096734 3.8472776 -6.529189 1.1578183 11.2432 -0.9832964 3.520183 -3.426184 7.316536 -0.12136379 -15.222926 -2.2077396 8.383243 0.620249 0.33759648 -3.7048242 1.6853305 11.59018 -11.015002 0.004165411 -0.32652536 -0.6714849 14.714643 -6.8275027 -1.0061482 2.0883052 10.459352 7.2275605 10.247674 1.6651239 -17.784557 -3.5975704 9.309907 -18.309853 20.454556 8.84532 -6.8673286 12.761205 4.845582 4.937438 -18.608644 16.633282 24.080627 1.9390278 11.162434 0.15880662 17.18137 18.070269 -1.3382516 -3.1244922 -0.6418754 7.1690154 22.418314 -8.377574 -5.846473 20.808533 -14.633639 1.477236 10.686722 4.1708236 -20.59377 1.5285182 -1.7110331 4.060051 18.599464 12.437425 15.670935 -8.317469 -14.6803055 0.4666344 -19.62099 -1.4605253 4.223057 -8.199454 26.224293 9.401801 -13.434989 -3.2937796 8.461051 9.82502 10.6371765 -3.416767 -2.2293193 -3.631876 17.269793 11.666148 3.0219772 3.7494192 -6.4596667 1.2549268 -7.2913675 0.059792634 5.391254 -4.09513 0.40826076 -4.565244 1.7072759 -3.267394 9.480845 7.171483 3.87587 -0.2758767 -2.2916756 7.4874024 2.3561697 -3.2693183 -3.4124923 1.8994937 -3.7372916 -6.04024 7.4518814 12.75591 6.992737 4.2703857 0.44834748 -3.676113 4.4525185 9.472941 5.3521657 0.69794166 -5.6484556 2.9850094 -3.0523605 7.2715883 -0.35289538 4.471838 4.692589 -4.686394 -4.730233 -6.79699 -4.77589 5.9296966 -7.087904 -10.697961 -7.348611 -0.5360859 2.8564858 -1.524811 0.7501638 6.241526 0.33619538 1.4340205 -5.079497 -0.43239045 10.187218 -1.5235759 -8.505731 -6.493557 0.6569245 -4.349855 -4.761295 -3.1875226 8.079545 -1.4771034 2.6313143 -4.862308 -2.1288445 -2.8545616 6.3044815 5.707534 -0.3073451 3.9010663 2.070258 8.912886 0.2888651 -15.343436 -4.717911 1.8351626 -5.396956 -3.8540623 -3.4180155 0.12635316 0.55429566 -3.5723772 5.1300426 1.724007 5.412222 -2.1647804 2.564043 2.2601924 4.575542 -4.2378845 14.882624 8.8193035 -0.29899123 -9.351724 3.0011103 4.410816 0.34532547 -6.43678 -2.8773186 2.1757472 6.777069 -12.401821 -3.9690442 -4.666137 9.79311 0.25472373 2.5158408 -9.381096 17.460543 -6.408423 0.98611224 -13.731519 -5.484347 0.062200963 4.743956 6.2083545 |
70,678,544 | UDP-N-acetyl-D-mannosaminouronic acid is a UDP-N-acetyl-mannosaminouronic acid in which the N-acetyl-mannosaminouronic acid fragment has D-configuration. It derives from a N-acetyl-D-mannosaminouronic acid. It is a conjugate acid of an UDP-N-acetyl-D-mannosaminouronate(3-). | -0.9494934 13.081332 0.37622803 0.94890153 1.6191738 -24.15055 2.8880956 6.540338 13.678294 3.734726 3.0149226 -8.0142 -6.8765316 10.628454 2.7763777 -3.0755093 6.0237756 -4.1158094 -25.60978 14.297312 -10.144835 -15.382483 -13.626408 -6.471987 -9.747127 0.61702216 0.7820103 8.893013 -1.7958937 -8.709511 -0.30070236 -0.23493993 5.6336493 10.438231 17.359745 3.7567825 0.79776 9.365522 1.422248 -1.5581127 -9.164974 8.267203 -2.5124838 -4.0612507 -9.559826 0.30347285 2.7715206 4.1715646 -1.1881075 12.998478 13.552707 -3.4382343 8.030149 6.1152763 14.728645 -3.2726882 -4.3360577 2.302079 -7.5473886 -4.4232893 4.3391447 -5.603122 5.6152344 8.227034 -8.912168 3.1515393 4.3729367 5.058669 4.129199 -4.2804933 3.80874 6.705924 -15.415612 5.221498 -0.9827237 -4.551926 -19.209114 12.125339 2.5381186 5.8005834 -8.236371 -11.593231 -2.6806898 4.2608337 1.4793191 -3.8705308 10.954134 5.2660723 9.448115 -6.3696227 -3.065202 -2.403298 2.7479157 5.554358 -5.890356 -1.6404053 11.738721 -1.1919398 2.1563578 -3.6582649 8.027405 2.0893183 -16.3134 -2.2598665 7.370342 0.4700448 0.49713063 -2.1060376 2.2369287 11.257889 -10.944999 -1.0696046 -1.3595823 -1.3287764 15.5219755 -7.1153545 -1.5751895 2.9740496 11.878266 8.939426 10.944299 0.82817847 -18.54501 -4.4087586 9.522634 -18.067846 22.020287 11.667757 -7.8709455 13.677401 4.236401 5.758879 -16.925537 16.998556 26.785261 2.7370582 9.707503 -0.31128442 19.660814 17.031542 -1.8458471 -3.2878487 2.971875 8.044616 25.567593 -10.25205 -5.9948554 20.973299 -14.499655 2.159631 12.636153 2.7131064 -19.157845 1.4234283 -0.34947094 6.191473 20.430477 11.678945 18.303068 -8.469339 -16.250599 0.8900554 -17.724686 -2.6098795 5.4801164 -9.017039 31.548864 8.682382 -14.11106 -3.1947215 8.904952 10.257058 11.884302 -3.9763224 -1.8511198 -2.96806 18.732489 10.840166 1.0889777 3.0921438 -6.6999984 0.21592501 -10.8970585 -0.77658147 6.1767025 -3.97162 0.89261794 -6.7479343 2.254643 -4.809951 12.520396 6.3443108 6.1160107 1.5826137 -2.9703274 8.25542 5.5755653 -2.0727022 -3.7667966 -0.041672 -5.512506 -6.4689956 7.9333205 14.867677 6.966993 4.284617 1.5484793 -2.311551 5.2372804 10.395117 4.521958 0.002352327 -5.625927 2.014422 -1.3749136 8.17483 -2.8514135 3.1472926 7.220452 -4.5448084 -4.7375 -7.88921 -5.756724 6.736287 -6.673171 -10.799726 -8.72293 1.1570363 2.8024912 -0.56039464 0.5513208 7.017178 0.07377884 2.2992609 -4.8705115 -0.5262984 11.469984 -1.7012008 -10.514473 -6.4276505 0.49406177 -4.1835966 -5.2396603 -2.9148371 8.488002 -2.0845208 2.661906 -6.3450665 -2.950931 -2.970578 8.594771 5.6229515 -1.564074 4.7622085 3.1150718 10.762092 0.39903712 -16.763773 -5.4014807 2.6778982 -5.8837442 -5.0989237 -1.7083272 0.16835208 0.6464261 -4.589828 6.3140755 3.3724236 7.021621 -2.7477052 1.8929703 2.9154768 5.462193 -1.7079933 16.732092 12.366368 -1.0724819 -9.699289 2.8590384 5.7767086 0.47009945 -6.6568155 -2.2590945 0.6860802 8.4131975 -11.869612 -3.7603936 -6.0894666 10.618155 0.91771376 5.66409 -9.428206 17.738539 -6.001339 2.3202171 -13.904112 -5.4954886 -2.3051043 7.727495 6.4460797 |
6,327,894 | 4-amino-1-methylimidazole-5-carboselenoamide is a member of the class of imidazoles bearing methyl, amino and selenocarboxamido substituents at positions 1, 4 and 5 respectively. It is a member of imidazoles, an aromatic amine and an organoselenium compound. | -0.8340479 2.2521858 -1.850835 -1.1929023 0.74803066 -3.4035406 -4.1557126 2.8025274 -1.0417526 2.5078328 3.1421514 -5.680118 -0.15198022 2.6249347 1.8993762 -1.7982574 0.8467862 -0.6519403 -6.0283813 2.3130362 -3.004701 0.5932848 -4.5095053 -1.3238997 -1.4692843 0.4030535 -1.2080626 2.267463 -0.12887152 -4.756991 0.7625791 -0.18274707 1.117059 2.246881 3.257852 -0.10048258 0.8769132 0.8363262 2.3506851 -1.3356823 -1.6615908 0.13988382 -1.3652872 -0.82020885 -3.1206622 0.46680158 2.0325675 -1.5283396 0.02408816 0.06220568 2.4836652 -1.4483196 1.2296249 1.3971732 0.0888142 -0.6182573 -0.32056507 -3.051968 -2.5081062 -2.9418223 0.46480218 -0.2885341 1.3718245 0.7522785 -2.8588605 1.0394373 -0.09933369 0.7871755 -1.1077092 2.7201953 0.20219234 0.518563 -3.3759396 -0.84425443 -1.8023123 0.3924178 -2.2638981 1.2838087 2.2076018 3.8565736 0.104857296 -0.7678765 -0.51210356 3.9808235 -0.16338427 0.020972438 2.0485353 0.19607884 2.2027729 -2.242886 -1.686841 -2.1116652 1.319908 -0.54987746 -0.8937487 1.3820276 0.20042376 -2.1177368 -1.2023063 0.22820649 0.34066504 -0.57997024 -2.1052513 0.84313095 1.1388801 -0.8843689 3.2156854 -0.49710336 -1.0235872 3.0267901 -0.7904117 -0.4383974 -2.597279 -1.812737 3.382151 -0.62873006 2.223747 1.2649559 2.407096 2.9208329 1.4790648 -2.3516583 -2.4283974 2.1006467 1.3106674 -1.945471 5.510206 2.338113 0.20091835 2.5794768 2.751935 -0.3934393 -3.6247754 3.5649672 4.3478265 0.20728394 0.3589207 -0.5788896 3.9085696 2.88613 0.6983312 -0.726382 2.1749794 2.3173287 3.821404 -2.072314 -2.2423813 4.3819346 -4.042924 0.3429128 3.6960945 -0.7247621 -4.870096 -0.2594201 -1.7212214 -0.29118794 2.9540348 2.289307 1.6261063 -2.6624029 -0.47157064 -1.233026 -3.9806974 -1.0697687 1.6035951 -4.896149 6.2177663 2.8935497 -0.76123136 -0.5408846 -0.9834778 -1.6946899 3.8886843 -0.5489275 2.4938548 -0.8646452 0.9080374 -0.24644724 -0.08676264 -0.1915451 2.5296302 -1.0951734 0.8912961 -2.845839 4.386809 -1.009203 -2.9026463 1.3531291 -0.901083 -0.02573274 6.6288533 0.004543692 -0.909102 -0.5786712 -1.4985964 -0.102807574 -0.397716 -1.8629237 0.9043851 -0.22199655 2.8944044 -2.6831648 1.5778412 1.1672441 0.074132614 0.8766291 1.8982437 -3.2396953 2.7963078 1.5687726 -0.17906252 3.5887647 1.9429654 4.260065 2.5886254 3.1415641 0.16068195 3.5479875 -1.5307791 0.42241412 2.120997 -7.004661 -2.2110648 -1.17958 -4.178091 -0.002697304 0.49392718 -3.2352355 0.18774027 -1.3158071 -0.012950033 3.289749 -1.6746274 -0.3011644 0.6026654 0.87117106 0.78876513 0.21794291 0.77511936 -0.038249508 1.5726366 -3.7381535 -2.7720196 0.55487776 -0.5907802 -0.8894014 1.7105545 -0.62140065 -2.222455 -0.301733 2.9775584 2.5913625 3.956268 1.0084901 -0.31973237 2.621633 0.32652783 -4.1572924 -0.09210964 -3.2099876 -0.44260997 -1.3575015 -2.1101816 0.8990866 -0.8562576 0.27823693 0.23846512 2.3385382 0.35127497 1.5042608 -0.71982837 0.478322 1.8937092 1.615491 4.2952814 -2.9505022 1.9030881 0.6151218 -2.5767112 -0.9675647 0.24011254 -1.0687591 -1.535651 0.84759676 1.3911247 -2.4608808 -0.357505 -0.1651725 -0.55122775 -1.573551 2.3607621 -0.8293112 1.7072121 -3.1515648 0.030808032 -3.3728316 -0.40484008 2.5270278 0.36186776 -0.28233874 |
57,339,185 | [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It derives from a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid. It is a conjugate acid of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA(4-). | 4.906098 21.124243 0.727547 -5.3364325 4.7789307 -23.843119 -3.594901 15.499333 7.8105736 15.079295 16.01863 -16.855364 -2.0864198 14.741941 7.6226974 -8.697964 12.169019 -2.4756312 -36.67325 14.445002 -18.763475 -22.321947 -20.676006 -13.787622 -17.145319 7.1453276 3.6751003 21.268867 -6.8457503 -16.86981 -0.7930182 0.4873482 3.5871444 17.579233 19.933338 8.651507 3.265407 18.380762 -1.0583417 2.439512 -13.258346 3.6059496 -1.4636743 -11.128583 -19.750702 -1.037176 7.9559402 -0.57534415 -1.2281538 11.522786 20.484509 -3.2563035 12.969295 11.353751 18.611584 -1.4190742 2.3354738 -0.7837628 -9.0421505 -12.889253 7.2729177 -11.567189 9.374364 16.784323 -7.640639 -2.606182 7.777164 6.868663 4.5370903 2.8497002 -0.232124 8.29138 -24.060598 7.9430637 1.4121088 1.4763024 -18.182558 11.383215 7.17298 9.213765 -7.328799 -10.397596 -0.76281106 10.587925 1.7634652 -2.7498932 12.656534 4.6923037 17.09618 -12.467387 -5.6820707 -2.211528 7.8644395 3.4936175 -6.9482145 1.7581316 15.285916 -0.44304168 3.0057538 0.5351404 8.494941 3.1827888 -14.209786 -1.7621336 2.8294759 -2.1667063 0.92649335 -3.877623 6.244759 23.181112 -20.004168 -3.715098 -12.5367155 -4.5468907 15.61547 -3.7759607 -1.7526836 -0.6526946 13.259279 15.210306 16.798384 -1.4479562 -25.854303 -1.6730471 12.63712 -23.630615 30.763685 13.208661 -4.8281913 22.808258 13.452524 1.5301349 -18.720781 18.120657 29.101942 2.941304 8.569908 2.3560984 28.478107 21.1993 -2.4959717 -6.943372 2.5349264 17.161758 27.455334 -22.881392 -8.71666 25.59968 -25.19859 2.8365438 15.735984 -1.467369 -28.174334 3.8195317 -7.235434 4.705488 21.714165 20.948988 24.074997 -15.171433 -13.3263 3.1328917 -23.192156 -10.849838 6.033053 -11.187616 32.273724 12.106098 -18.245035 -4.985539 6.459557 12.584104 13.267012 -6.0624623 1.6064329 -8.788821 22.256144 11.269181 -0.98892725 -1.2391777 1.5635364 -1.8424299 -9.462952 -3.8769946 15.548839 0.19962484 -6.366264 -1.4909492 3.3872464 -1.9776033 18.365568 11.350269 4.721139 -6.1761346 -3.904736 7.360815 4.620903 -4.806778 -3.178827 -2.259916 -8.648297 -12.175473 12.577242 18.521397 1.2862105 5.2386055 4.5369143 -4.789939 13.564175 14.419957 5.5425997 7.3911066 -0.16352032 1.9751489 2.6871028 12.110523 -5.4980316 8.96751 11.269311 -0.728091 -1.7446234 -11.769498 -9.615277 8.024206 -15.926985 -12.848005 -4.061329 1.350437 2.5615284 -3.8966708 0.46682823 14.255858 -6.219715 -8.664434 -0.85652065 3.0197248 19.01579 -5.629983 -2.9810457 -8.923579 4.7971864 2.0695283 -4.54894 -3.3765254 8.93883 -4.9266486 1.8223255 -6.6157126 -3.9946647 -3.941967 15.680748 9.394292 2.347495 0.44600523 -3.3554316 10.797684 6.417827 -19.804865 -3.7744389 -3.8485308 -5.179713 -10.049992 -7.403358 -0.2841255 3.7846806 -4.009147 9.880826 3.1738138 7.85879 -7.3576293 0.794561 6.4566345 12.623243 0.5608872 23.18628 3.407585 -3.0317378 -10.192074 -0.44503146 0.19611223 -1.8613222 -7.479907 -7.321993 1.7007784 12.027954 -11.796918 -2.6338763 -4.914912 11.813799 -5.8208694 13.939335 -4.8183994 18.924326 -3.955336 0.48762876 -19.832777 -0.04112783 8.5364275 5.8325467 9.585619 |
137,333,725 | (2E)-3-(4-{[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)propan-2-yl]oxy}-3-methoxyphenyl)prop-2-enoic acid is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a monomethoxybenzene, a member of phenols and a secondary alcohol. It has a role as a plant metabolite. It derives from a ferulic acid and a guaiacylglycerol. | -4.9225507 6.1825514 -0.36190504 -3.402696 -0.47436422 -14.424473 -9.005158 -0.5231096 -3.2856557 2.471407 14.981917 -11.862644 2.3517787 12.531157 8.446988 -1.2427845 1.4927269 -0.0754008 -18.601728 10.99202 -7.1463327 -5.53357 1.8201523 -10.621758 -3.6999812 -0.88470685 -0.08991866 14.248805 -5.341927 -4.410547 1.5002348 -3.6543672 2.7721412 7.7125473 3.2380521 7.6301494 0.024262719 5.967178 -0.42811945 -1.4516108 -2.9229383 4.1434164 -1.3998367 -5.889926 0.26033336 -5.817665 8.568447 -6.002428 -0.092840135 7.816051 8.810535 1.1718938 3.91513 4.4766626 -0.34805942 2.0421765 -5.747117 1.2646936 -3.790788 -4.0628276 -3.0225585 -2.8271465 -2.1728404 6.9402814 -2.5317514 -1.8989836 3.6316662 -0.47554895 2.8854165 1.0538464 4.231359 1.6173222 -2.1534271 2.2441294 -4.746291 -3.6678095 -12.397905 14.402194 9.981282 12.669363 0.096408345 -6.6832056 -0.8593646 1.6843891 1.4011854 -4.957544 -5.567047 -1.557606 14.700692 -2.6086855 -2.9128938 -7.996127 0.9155951 2.3498733 2.8892825 3.3020217 5.4399805 -2.514237 -5.942286 1.3970078 0.70042735 -5.312526 -9.406316 -4.0239263 2.279736 3.072752 -2.225118 -7.5064726 3.203165 2.429735 -7.1101108 -5.262028 -6.948742 -3.9154646 8.864142 -2.307965 0.28101173 5.004677 1.3134023 7.7195544 7.420966 -0.33481163 -6.3341928 -4.4268003 11.079525 -11.786509 10.461647 8.743556 -6.5889525 2.486757 3.7296364 -0.37463003 -10.972744 3.465176 9.494657 4.0282493 -0.37029555 -5.9613066 7.385219 6.611868 -5.9079776 -0.09396374 -1.6652949 2.6137433 15.856937 -12.770895 -4.274581 4.021939 -4.604795 2.068917 8.423441 -4.59416 -12.322255 2.6761746 0.15356909 5.6179433 7.1162543 1.6899099 6.482325 -7.732493 -7.032242 0.094889164 -3.6022263 -2.2226002 9.976999 -3.3524704 13.428073 7.662893 -5.3828497 -3.035386 3.9727712 5.7002707 6.5302434 -1.8367327 1.1485298 -0.6544438 11.659051 5.4227495 -7.611341 -2.4353294 4.197655 0.33910537 -10.293179 -1.9055603 6.580558 0.8887368 -6.667827 2.484741 1.7636566 2.5453184 6.2793045 2.1865165 4.468117 -0.58882815 -2.935278 0.35805368 8.282111 -1.6661845 0.858909 -1.6412208 0.57781315 -6.268946 6.7327337 5.6801696 3.6140044 0.5937535 -1.8367853 -2.5254443 6.323501 3.904737 -2.7645683 4.3002644 0.48966426 -0.90609396 5.396644 2.0691242 -2.2912655 2.6280081 1.743609 -3.8740869 2.7697294 -5.631391 -10.095559 2.126388 -9.442489 -2.0705252 4.3047037 2.4924216 0.4725818 0.34850436 4.343114 14.474051 0.38749266 -3.8314476 -1.6156276 -1.8571138 -0.17766064 1.0559069 -7.2737722 -3.2538052 -0.24480148 -4.274851 -0.8557112 -1.5861342 2.9157524 -0.06277381 2.1549964 -3.0639997 -5.5770454 2.9238927 0.7879575 8.120728 5.381742 1.3864137 -6.011949 -2.233808 3.4531724 -7.101653 0.0723214 -4.154159 -0.548031 -7.3882666 -3.2401588 2.7093751 -5.4759827 -1.1998563 0.7572588 1.8842674 1.7771477 2.7802546 2.4407318 -5.689132 -0.8316424 9.609034 13.454626 0.18293992 3.7297888 3.4835358 5.609802 -1.1112 -12.094593 -5.5367813 -7.565199 10.471629 11.340582 -4.9789658 6.2967534 -0.57810575 9.015305 1.4627448 5.0228043 -1.4540308 11.325581 -6.695682 2.007033 -6.3865747 -2.3088825 -1.7043883 6.4463553 7.637819 |
46,931,157 | Alpha-D-Kdo-(2->8)-[alpha-D-Kdo-(2->4)]-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-beta-D-GlcNAc4P-(1->6)-alpha-D-GlcNAc is an amino hexasaccharide epitope consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two N-acetylglucosamine residues (one at the reducing end) in a branched sequence, with one phosphate group attached. It has a role as an epitope. It is an oligosaccharide phosphate and a glucosamine oligosaccharide. | -1.5241029 30.079258 7.892042 -8.195439 -12.381841 -51.694622 4.2029824 0.4542039 25.965883 11.792858 6.0998926 -11.292775 -19.795626 10.631671 5.9870048 1.4143885 19.906467 -13.459967 -59.309223 35.186012 -16.69466 -48.77048 -34.342155 -15.653203 -19.765055 9.6276245 13.392868 23.101788 2.22868 -19.059376 9.490574 -15.133332 2.7096267 26.632896 40.192165 6.203062 -10.182209 30.57924 -1.1451292 0.5562295 -30.683525 21.252396 8.593238 -4.4685187 -14.182797 -2.6940963 -3.148371 17.396797 -16.045784 43.814953 25.729069 -7.266776 21.69448 9.973216 28.583723 8.569745 -4.69784 33.8983 -8.218558 -8.178852 20.637825 -22.926327 7.841152 35.024723 -19.390108 -4.3662415 21.080114 7.769491 5.4664016 -15.217578 0.8013914 11.728308 -33.939648 6.694605 2.6597364 -8.662798 -35.906406 30.34562 3.7363658 14.911436 -27.68569 -23.716127 -9.727637 10.227959 16.318035 -15.950712 21.081814 9.813579 28.290007 -4.663725 -0.45556268 -3.59846 -2.1056232 12.86936 -6.13728 6.4091105 24.963 -0.88779783 -7.9391356 -12.099364 28.754475 -5.6724114 -36.27873 -9.334191 17.511578 6.693927 -10.554384 3.824566 2.4516826 20.966124 -20.054724 7.700898 4.578785 -2.3029485 41.834957 -22.084757 -13.685152 14.974157 27.830894 18.685953 15.199833 10.366154 -36.75969 -11.071411 22.363302 -42.9349 36.110573 32.79096 -28.940134 22.735762 0.788777 18.576498 -45.80034 38.953503 60.179886 2.5284705 10.214364 -4.3443046 54.954388 32.988964 -14.422261 -2.9029343 6.2009745 17.245506 52.590946 -36.628365 -19.872763 43.094406 -24.676348 3.9009326 10.9036665 17.067398 -33.14713 8.846921 9.587667 18.495323 51.71766 33.035797 46.318253 -14.381257 -43.953266 -4.9996734 -26.804203 -2.93538 5.727842 -11.500911 70.49577 14.192078 -32.966686 1.4671465 19.52951 24.589645 26.804651 -10.437255 -10.858509 5.323683 51.219948 40.73675 -11.334246 -3.106895 -22.172997 -3.8643804 -31.209425 10.175517 10.907282 1.85814 3.19461 -11.866847 15.925323 0.79716253 26.193552 19.63236 12.577198 7.54551 4.7546053 20.439093 20.461226 5.793403 9.363569 1.1612283 -5.493697 3.3880503 17.899374 33.201847 16.71877 -2.5716927 6.509814 -6.5269294 5.1254992 21.26469 14.927667 -3.623771 -19.350254 -6.7351766 -1.9069141 16.639421 -10.534059 -3.2814488 21.904623 -6.489339 -1.1501209 3.011474 -9.874835 33.073067 -25.08004 -22.52064 -22.846663 20.093819 1.2064778 17.560358 4.973562 11.541252 2.685264 -1.6241152 1.9818121 -2.3129284 24.340143 3.6876566 -39.022404 -28.000921 -0.7523703 -1.4296606 -6.9035482 -3.6328385 24.536182 -5.2365723 -3.1244092 -13.470034 -10.978106 -4.7143755 18.418793 10.268381 -13.245818 16.199074 12.931742 18.640455 5.9565997 -35.677475 -10.439297 9.209208 -19.832304 -17.415628 7.6518764 -0.6579766 7.4775534 -11.753185 20.456472 8.020675 25.155197 -14.778059 3.613071 9.598225 -2.954809 3.587882 40.167767 36.988632 -7.58265 -17.232252 10.356311 13.555061 -1.9269404 -2.1939611 4.565833 3.0877142 22.69726 -22.855978 -18.130564 -5.569808 27.56811 2.1375976 21.605368 -30.820505 53.893734 -9.303942 1.943855 -47.999912 -9.402021 -14.251193 27.448883 19.79711 |
543,855 | 22-tricosenoic acid is a tricosenoic acid having a double bond at position 22. It has a role as a metabolite. It derives from a hydride of a tricosanoic acid. | 2.2572649 3.1777127 0.89176047 -7.887811 0.7909357 -3.5345063 -2.3990378 7.4189277 -5.970128 4.6797457 4.1412296 -8.085957 1.7964205 -2.8478646 -2.1429033 -4.1765766 0.12726319 5.5415654 -8.234133 -0.666437 -5.491434 -2.812868 -0.9602798 -14.684326 -2.7422264 7.8844404 0.7975906 9.088299 -6.510007 -4.7702994 0.47455165 -4.674248 -0.20333026 6.527756 6.931713 5.9580083 -5.89896 16.198812 -2.864532 8.145914 -2.658716 -10.355782 0.11560416 -0.97252023 -10.16134 -0.8698123 -3.5187953 3.004182 -1.760142 6.891202 7.0763063 3.4695148 6.718311 7.0218387 4.5294595 -6.9976754 0.7744797 -0.24106804 1.943103 -2.8138275 -1.6697723 -11.008091 -0.19176182 14.393601 6.78666 0.42602295 -1.3708506 -1.7399179 4.645438 -2.9324343 0.8356343 -2.0505545 -3.7189417 6.8929286 -2.007714 -0.14557219 -1.4375013 6.288382 2.1568549 2.0443149 -7.660551 -2.4417305 0.77700865 7.70918 2.4657698 -0.30108523 2.0606878 3.2773635 11.94916 -6.217832 1.7788697 8.893514 6.786427 -0.44129527 1.0362515 -2.7166564 1.0485781 -1.7621616 5.0973625 8.503862 5.9621296 4.8124275 -5.907434 -0.92627656 -10.368696 6.3318477 1.7908173 1.5135137 5.1419578 8.919988 -4.141561 6.9564753 -9.023616 -1.6315258 -0.5540981 -1.9120535 -1.7337849 3.1386142 6.1677885 11.036052 11.416762 4.675185 -7.38695 -0.98958874 3.5989637 -14.719216 5.446628 9.469865 0.73405546 4.7540946 11.158931 -9.496259 -4.0964723 3.3185534 6.636147 -3.5976927 5.251975 3.0401194 14.807083 -1.2860031 -7.984903 1.6351407 1.3378708 5.7103853 11.597262 -16.038506 -6.607589 11.9422455 -10.045192 1.9789824 2.8176348 -0.83796746 -7.483151 3.9840765 -4.6775174 4.019307 5.565258 12.270564 16.225763 -0.13973542 -10.362025 3.2389672 -5.7448173 -7.812048 7.183492 1.9713137 5.399406 10.516117 -3.7667358 7.986276 3.6543589 7.3421555 -1.9698025 -0.4143489 -2.2606115 -1.0314574 14.937232 4.133105 -12.924889 -12.387157 2.371861 0.87365127 -4.179472 1.5975878 9.318881 5.001671 -4.437539 -0.21467306 5.8023157 9.737923 4.4671116 13.140131 -3.816167 -1.1255304 -1.7012974 2.844223 1.9343253 7.668809 7.333894 1.7774456 -9.054823 -0.99435544 4.432758 3.8863318 0.2941743 -10.400104 1.3391328 -0.5157636 0.16620508 0.4723314 -4.4479785 0.9037652 5.487046 -11.110513 2.1161795 -3.361186 -8.16441 -3.218343 10.267757 -3.9334722 -3.597962 8.115002 -5.8032894 6.1706533 -20.405464 3.1953142 -5.2535086 0.7612846 -7.6176844 8.404537 -0.85232407 0.9348197 -5.0810947 -5.139358 0.6392895 0.7382047 12.238482 0.6759891 -4.536332 0.8890546 -1.0096753 -4.0203915 3.8954787 -3.1559753 2.6497314 3.5912395 3.0002463 -3.507273 -4.7641406 8.218887 6.531184 -1.2055749 -1.7498363 2.045596 2.0616183 -3.3929732 7.3201094 -9.485893 -7.7530246 -5.460689 1.1014565 -6.3522716 -1.0807154 -5.6618443 3.6934087 -0.22749001 1.8878275 -7.954824 7.846785 -3.02724 -7.906363 -3.751756 2.150432 3.653885 -0.7485402 11.035862 -4.4695864 -2.8869524 7.126878 -6.4143043 -8.213868 -1.6348349 -3.7752364 -3.7632656 8.075979 2.9100623 0.7386562 -0.9324819 7.4442644 6.5752726 8.962343 2.0437865 6.3868365 1.7815905 3.5294294 -6.4537 7.3939962 -0.8634869 5.0889707 6.55089 |
24,898,463 | Colossolactone V is a tricyclic triterpenoid that is 3,4-secolanosta-8,24-diene-3,26-dioic acid 3-methylester substituted by acetoxy groups at positions 19 and 22 and a hydroxy group at position 4. It is isolated from the fruiting bodies of the Vietnamese mushroom Ganoderma colossum and displays inhibitory activity towards the enzyme HIV protease. It has a role as a HIV protease inhibitor and a fungal metabolite. It is an acetate ester, a tertiary alcohol, a tricyclic triterpenoid, a dicarboxylic acid monoester and a methyl ester. It derives from a hydride of a lanostane. | 4.8700047 6.469991 -0.925946 -6.562292 -13.661447 -9.0127945 -5.4574704 -0.35109553 -0.168753 11.570861 12.280221 -8.911825 3.415387 11.219787 2.589804 -2.9867427 14.357732 -2.41129 -16.419645 4.59352 -6.087728 -11.738551 -6.3254395 -7.2878866 -12.3459015 -1.4496841 2.8955073 24.648676 -4.107964 -9.742561 1.1079136 -2.0314646 -2.302063 10.25337 13.973914 4.097083 0.004008971 7.586807 -1.9546006 3.707434 -3.3931537 4.6938567 9.79908 -10.265257 -6.7944484 -4.703516 3.4341598 -0.7113683 -2.614309 8.760116 11.710761 -4.170765 6.091227 5.474289 5.4235578 8.777358 1.2348968 3.6621754 -1.9202957 -4.3734903 6.04754 -12.070721 -0.74982345 17.537298 -5.741768 0.2745796 8.535595 2.010209 7.851678 -1.2928705 -2.1568098 7.1220255 -13.435854 1.1143204 2.4595797 -3.7801776 -8.204589 12.978148 6.8067794 6.844092 -7.888435 -2.6141183 -2.3016512 11.480572 6.9195647 -8.742771 4.0523496 -2.8644962 19.865976 -5.7093425 2.4630737 -2.4418216 0.42524126 5.4503627 -1.9730622 8.810434 5.658865 2.6612835 -2.8614175 -2.3087592 5.7238064 -10.305235 -9.052597 -3.0444949 -1.5004745 4.7545753 -9.308965 -7.8800297 -2.285845 13.72692 -8.350528 -0.69191796 -7.1772456 -4.3012323 5.573627 -2.7572203 -2.031656 2.7715569 6.3950996 12.404705 3.1643028 3.211945 -0.44344085 -2.9030437 6.1746807 -17.93935 15.169197 11.37018 -2.653671 14.948655 8.139008 -0.17808135 -17.867382 7.0211782 13.515752 3.0013351 2.5709803 8.615142 21.493906 10.083187 -11.8224125 -1.0371356 -3.0915864 8.028097 8.235926 -23.058424 -8.723038 8.116184 -7.553771 1.2937905 -6.754594 -4.259103 -16.494583 8.386918 6.6159096 -1.1991094 6.668608 10.874815 15.571593 -7.0111794 -12.015384 4.527887 -6.8519807 -11.427673 -10.581116 -2.3316755 15.098656 10.575009 -11.014385 0.7725783 4.2352757 13.5159 0.19038154 5.6077805 -4.616553 -6.3859754 9.96489 16.7518 -8.532167 -4.463864 2.5213711 2.0269947 -12.292924 2.3506331 7.609035 1.8112787 -9.395248 6.7249165 2.0351324 5.305465 8.752153 12.634728 9.469211 -9.001674 7.0838256 1.8621907 13.862923 -0.0060691535 3.9090748 4.601073 -1.3101022 1.8671291 7.572544 11.321149 1.0543087 2.8758469 7.1842256 -1.6879978 5.0247135 7.1449733 0.9123318 -1.2395474 -4.048026 -8.605653 5.402995 4.043627 -2.4502137 -3.3180842 8.427852 7.0441194 5.167327 -0.19927453 -9.318223 5.318984 -9.9060755 -3.333199 -3.0708315 6.795236 -1.9202732 7.4440866 4.48444 5.265238 0.62112117 -7.3391085 6.2989435 4.72621 6.360826 -1.3847929 -6.609239 -12.439749 -4.103748 5.089303 -3.2540417 -0.42092985 -5.3549504 -1.5226027 -0.034610063 4.060555 -6.941978 -3.2502081 5.176985 5.146832 -0.36390388 2.114281 -1.8471082 4.5872474 4.5941396 -3.9098017 1.2152776 1.2612196 -5.332944 -1.81814 -4.9420676 -1.19013 -4.287242 -0.7870821 2.2459173 -0.5687623 6.832264 -4.766879 -2.6174777 -4.079929 -0.9743198 13.834783 9.951297 -0.7475783 -5.375973 0.99848133 -1.0096784 -5.600499 -18.52603 1.6893201 -6.3612394 1.6621878 5.2631216 -5.901542 -8.507647 -3.1294785 13.363841 6.3479996 13.483821 0.38554198 18.317114 -3.6346655 -4.2237935 -19.675728 0.7425283 0.14657962 5.2380996 8.54327 |
448,151 | 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate is a glycerophospholipid that is sn-glycerol 1-phosphate carrying two O-phytanyl groups at positions 2 and 3. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-). | 3.040953 6.3849216 -1.5282245 -18.654982 0.42146182 -11.078019 -0.27423087 10.313148 -7.4024415 5.4355397 6.1294556 -25.086435 -0.3004114 5.8620877 -3.6354098 -8.38403 -6.7214885 -1.243916 -15.593413 4.1584277 -19.351128 -8.471277 -10.316596 -20.17425 -12.103002 7.6662807 2.3339355 24.679197 -11.840206 -10.520638 1.5902883 -5.115427 -7.9570303 12.970501 19.506424 11.018331 -7.108406 13.231871 -11.729752 7.1599603 -0.12496814 -12.412617 -4.9449916 -9.734226 -23.14209 -1.7941495 0.20062992 5.983278 1.4845674 14.947226 10.800874 0.4830041 6.242644 7.669099 9.338784 -10.633392 5.557061 -1.6105357 -1.6123546 -9.316679 -6.328433 -22.924223 13.521832 27.582594 2.6916006 7.109755 6.9654274 -1.8953795 5.795402 -1.5201077 -1.9261533 7.1354256 -17.310463 6.971943 -7.704363 2.0035136 -9.060541 16.742437 4.7408094 10.548306 -13.136732 4.516755 -1.0762188 9.739007 3.0525694 -7.619899 13.320048 5.235585 31.347725 -6.4014606 -2.7524362 3.225449 5.7777653 -5.4246483 -1.7961463 8.441235 -0.6927048 2.4256577 3.3415442 12.205032 8.216978 10.556779 -8.69223 -5.923648 -11.1623125 4.59802 -4.9248934 3.7112532 -0.3140548 18.847664 -13.256976 -4.395521 -19.418041 0.5844784 1.2699366 -3.1713514 -1.7164068 6.9970775 9.040593 19.836563 17.756882 10.014003 -14.323434 5.830803 -0.06522146 -23.961002 20.62568 25.125507 -4.3509064 4.4790773 26.819073 -9.719913 -14.708652 9.978606 9.549049 -5.5345187 0.569874 7.7968946 29.740112 -4.338463 -13.954736 1.2134908 -1.7088351 10.401134 14.805098 -30.310425 -5.5030746 14.585808 -15.271665 3.135983 0.57350147 -3.4507277 -19.846447 11.93139 -0.21538569 -2.6141803 9.038088 19.156462 20.6009 -1.5001242 -12.928709 3.3842971 -10.068507 -17.539972 4.1115246 -2.0970223 13.586469 11.1548 -10.102767 5.5624356 5.2400618 20.739336 -4.9537706 1.7945986 -8.69444 -12.841881 22.97442 14.45297 -23.219633 -30.747322 6.331791 2.2871664 -5.9062967 4.0536647 14.4968195 11.154892 -0.74600554 7.2663646 8.557864 18.114414 5.9326997 25.611761 -6.5397205 -9.710706 0.2749805 -1.6132449 0.9395552 9.07697 4.34731 3.4547088 -9.946949 1.9642086 9.228762 12.891952 3.4526315 -8.43047 2.9540467 -1.0952812 5.913491 5.2086477 -3.4024627 -7.2681985 -5.2837152 -11.304428 -7.5739145 2.2866669 -5.789827 4.8666883 16.192724 -3.0270035 -7.2164946 2.7342896 -9.2147665 6.1091876 -30.813557 0.5175442 -10.713655 5.710394 -10.479576 13.593991 4.2191825 5.4585648 -10.689678 -10.384453 11.533677 -3.4159176 17.864264 -2.0104713 -4.5669823 -2.1789536 -5.714725 5.0861254 7.9124146 -6.705962 11.100463 5.5616264 -4.074594 -6.9635057 -7.5842524 3.9447863 8.3823 0.036282193 4.5257254 6.0425987 -1.639386 -4.369657 7.1171746 -9.533104 -5.73583 4.4979663 2.9513116 -4.4991455 -2.3308024 -0.6595396 16.659452 6.8911204 5.823738 -3.037336 9.164174 -6.9830923 -3.6033652 -10.558413 1.3217791 -1.7869353 17.467083 12.286197 1.4723989 -2.9050019 7.462166 -5.6617885 -10.873093 -0.10615331 -7.3649435 2.2303748 17.58357 1.2336994 -5.2730207 -3.5922315 10.50026 5.859208 13.580821 7.462187 12.770376 -12.358332 -2.3681295 -22.13252 0.24483404 3.6516528 3.5682902 9.546949 |
4,784 | Phenylmethanesulfonyl fluoride is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid. | -1.6801628 1.9438621 -1.2251048 -0.44546598 0.18114428 -3.1632807 -3.1516197 1.710661 -2.6997182 1.6318462 3.066633 -1.669102 0.007504858 2.2265787 2.3361447 -2.3801332 0.3659502 -0.41261137 -4.309034 2.6071823 -4.4058294 -0.19671401 -0.065394975 -2.7038317 -0.57064426 -0.80576885 -0.9614744 2.3176105 -1.436995 -2.1360002 -2.5038822 -0.7229813 0.9036422 2.2240193 -0.5974356 2.0853324 1.8600688 1.0428586 0.16786602 -0.7999139 -1.7183164 0.68852943 2.87789 -0.42340973 -3.4146261 -1.3098233 4.503838 -2.2364564 -1.7520736 1.3812281 3.0435388 1.4375254 2.020346 1.4651985 -2.0530224 0.7826158 -2.0590446 -2.7313805 -2.8754368 -0.32075384 0.5047721 0.8139225 -0.34795284 0.4393506 -1.9290051 2.2750216 -0.8594553 -0.29944974 0.4620508 1.416936 -0.7078217 1.7808362 -0.7193373 0.37995166 -1.3187081 -1.6591998 -1.3619672 3.432191 2.4527807 3.9335275 2.1919134 -1.22654 1.0200818 0.68185276 -1.3303175 -1.3493574 0.045011222 -1.0647038 3.9814522 -0.32250398 -0.5431869 -3.7570071 -0.6193424 0.5823763 0.24527325 0.7281496 1.5456897 -1.456039 -3.9883804 0.7618992 -2.3624463 -0.5617181 -2.114529 -0.3007154 1.5077806 0.5475293 0.41343066 -2.3420322 0.7228695 1.0503169 -2.8648784 -1.4878116 -1.5444587 -1.9387603 1.2573026 -0.82848465 2.194489 1.0455886 -0.6880405 3.505354 0.70431817 -0.6372871 -3.345836 -1.898818 3.5951622 -3.0444834 2.351181 1.8354287 1.3600191 0.25736788 4.0121894 -0.89961636 -3.0194893 1.703508 1.9712555 1.0571605 0.2257736 -3.8091702 0.016855478 1.4753859 -1.648085 1.2199457 0.5189031 1.7454652 6.391399 -2.7454922 -1.9859 1.7747909 -2.1880765 0.67097163 5.4526143 -4.413665 -3.0818207 0.15939623 -1.4058425 0.32437038 1.7040702 -0.24063325 0.5144768 -3.204833 -0.241789 -0.65135694 -2.5039365 0.7886037 1.7079493 -2.0025518 5.2620506 0.9491833 -2.3171768 -1.2144619 0.30060214 -1.1806538 3.7452981 0.11362292 2.3416412 -2.1033971 3.460172 0.15533596 -3.3356333 -1.2427166 4.002943 2.2364016 -2.5511482 -0.10222967 2.3011627 2.1546934 -3.4729729 1.9953135 -0.45016173 0.43871868 4.63043 0.5100588 0.5495289 -1.647536 -1.1782403 -2.0817351 2.9649992 0.74275374 -0.4822758 -0.06872284 -0.39479968 -5.924121 2.2819915 2.5229273 0.62594324 0.9050513 -0.06565885 -0.92806435 2.8023179 3.0853863 -1.6064775 3.7791817 0.94384617 0.9432569 3.571308 0.5435484 -2.403334 1.3255955 -1.2885106 -1.2047532 1.2076652 -4.4741187 -3.2588508 -1.4668777 -3.7054167 -0.6484728 2.5224998 0.024679467 0.6831623 -0.41053292 0.936615 6.067896 1.262817 0.11286631 -0.82034624 0.21308808 -1.1493046 0.9547726 -0.108197086 -0.2779203 -0.03641419 -2.949802 -1.8369031 0.92726576 -1.8354264 -1.2312198 3.2092714 -0.71455216 -4.0528145 0.45008135 0.31761044 3.3916426 3.6772747 -0.55440545 -2.8273022 0.15891378 1.6258501 -2.2931807 0.2861065 -3.2791808 -0.59699404 -0.8589611 -2.3962166 1.5849962 -2.5705106 -2.9764152 -1.049119 0.6990229 0.7911868 2.6860871 0.90051275 -0.99911094 0.58062357 4.3557844 5.878271 -2.691058 1.4761782 2.507348 1.2445748 -1.4751303 -3.6978717 -3.953042 -3.2032807 4.257699 4.2311296 -2.0896442 2.9315696 -0.0016533658 2.978548 0.7799874 3.021345 -0.41765407 3.3447618 -1.1869086 1.3059182 -1.6430225 0.4351995 1.0289842 0.7693449 2.2049587 |
644,109 | Palmitoyl-CoA is a long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA, a palmitoyl bioconjugate, an 11,12-saturated fatty acyl-CoA and a 3-substituted propionyl-CoA. It derives from a coenzyme A, a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a palmitoyl-CoA(4-). | 6.904926 21.41256 4.782969 -9.319719 8.731137 -25.699184 -3.5765815 18.155048 2.8220086 14.190493 16.692192 -18.082878 -0.5976225 6.6186295 4.464704 -10.066177 6.1916614 2.3486354 -36.65952 13.061178 -21.841671 -18.852583 -18.299276 -22.801125 -16.665993 11.422801 4.0435176 20.936089 -10.113571 -15.963823 0.6656213 -2.3249748 3.6794446 18.524994 21.551794 10.299858 0.6588433 26.37889 -0.8502429 6.9796953 -13.7637825 -4.2438965 -5.167845 -8.81635 -24.257837 -0.5997292 5.493577 2.0998933 -2.1418085 13.366043 23.06232 1.5689977 14.7620325 14.146183 20.321594 -9.2809 3.6692894 -1.931616 -7.4410334 -14.497506 3.1481187 -18.052057 11.849682 23.261612 -1.0459139 -0.960181 4.3730216 0.87304413 6.78234 3.0584712 -0.015393319 5.8247156 -22.604074 12.740323 -1.3611467 2.9256518 -17.27517 12.16465 5.740884 6.445819 -11.787512 -10.3286495 -0.4578675 12.764394 2.9283533 -2.4769523 14.321678 7.9034343 22.16708 -13.61298 -2.7757373 2.5403595 10.594647 2.9349594 -5.142225 -1.5295804 15.172652 -2.7984974 9.490316 7.8585157 12.916306 11.826444 -14.183693 -1.6331142 -6.0247107 1.1497693 3.1800108 1.2573599 9.472971 26.629745 -19.721428 0.03921698 -15.634589 -3.5113568 14.140895 -3.5331912 -3.1574752 3.9032683 16.146603 18.38668 23.03779 1.3935784 -29.370077 -0.8137478 12.777344 -28.557947 31.16711 19.600689 -2.482516 23.514505 19.161625 -3.358153 -19.346535 21.322605 29.941553 -1.0914149 10.871918 2.3727396 33.478195 15.520238 -5.52382 -4.358378 4.841713 18.872828 32.813572 -30.23353 -10.28919 31.813694 -28.14999 5.24688 18.276981 0.20751542 -26.530125 5.9370646 -11.431245 8.111184 22.99968 26.333782 31.561443 -12.022033 -18.949404 2.0169206 -25.80241 -13.524787 12.804477 -9.746781 32.78073 16.991686 -17.590952 1.9073231 9.20415 16.275122 11.216677 -5.992424 -0.008213103 -6.677006 31.480688 11.585406 -9.669645 -11.281794 2.2145593 -1.8915768 -8.836587 -0.93689513 19.745941 4.550745 -2.7676783 -4.247958 5.671223 3.5176358 16.483187 18.129513 1.2927033 -5.1422544 -5.433993 8.371364 2.475382 0.8411554 0.56077534 -1.0847951 -11.9722 -11.179922 14.122311 17.608942 3.6107135 -1.7084941 2.7492423 -3.2917159 11.26806 13.221722 1.779117 4.104784 3.798297 -2.0569763 1.5050204 11.464112 -10.417056 7.627966 17.280405 -3.6558125 -5.803643 -5.657712 -10.91598 10.758578 -26.350327 -8.769344 -8.623106 1.7044405 -2.3049426 2.4385388 -0.8329718 13.042008 -10.567961 -7.609742 -0.9758354 2.617178 23.908178 -3.0767484 -5.497773 -3.7267292 5.1845927 -2.0168371 0.6372621 -6.1950855 13.508613 -0.14224371 3.536421 -10.748069 -5.955672 2.8799539 17.138481 6.82144 4.1998224 1.9700326 -1.7063993 6.559498 7.287792 -24.716045 -9.801601 -5.597933 -2.642688 -12.382754 -4.9682865 -5.111107 9.645355 -4.3034787 8.713748 -2.0843825 13.028709 -8.027129 -3.5264702 3.329274 13.626043 -1.0850214 21.260519 12.071922 -6.3988447 -15.655474 4.3971357 -0.5571052 -1.4099995 -7.4356194 -9.602247 -1.099996 16.893417 -7.573638 1.0475775 -6.6508822 12.560497 -1.9694599 18.656984 -2.9365218 17.929976 -5.2254515 4.6706824 -21.380522 1.5472003 7.774039 9.193514 10.356847 |
11,705,814 | Sn-3-O-(geranylgeranyl)glycerol 1-phosphate is a 3-O-(geranylgeranyl)glycerol 1-phosphate. It is a conjugate acid of a sn-3-O-(geranylgeranyl)glycerol 1-phosphate(2-). It is an enantiomer of a sn-1-O-(geranylgeranyl)glycerol 3-phosphate. | 1.8177354 7.6412992 -1.8562548 -8.472489 -3.0933666 -5.457906 -3.1767201 5.9329405 -2.9300041 8.458853 9.615281 -5.8634 4.966397 4.1044593 3.4344952 -6.2023463 4.0306425 1.0916159 -15.940738 -3.0061474 -1.9105339 -7.159859 -6.1067257 -10.258487 -6.622827 -0.8379061 2.5483992 16.559198 -5.701603 -6.9137974 -1.5193381 0.036171146 1.2610941 3.543466 11.326823 6.1392984 0.19092047 7.7216516 -0.6131281 -1.4525232 3.1116562 -2.2102697 -2.226581 -9.03278 -10.139069 3.5584662 1.4360502 1.599097 -1.3587286 6.115514 9.480966 -2.8578095 8.787969 9.070403 7.7335014 -3.8906221 -2.4893205 -2.0824428 -3.379407 -8.859841 5.038236 -8.455408 4.338155 14.475237 -4.002233 3.534757 3.9757702 -5.168967 9.463216 1.0661638 4.593326 5.981536 -12.827361 4.191884 -3.2303772 2.2645504 -8.46339 5.040329 4.5722914 -2.8864486 -6.804355 -0.7798757 -2.6670017 3.8296778 1.1784 -1.1345185 4.657519 -0.09691051 10.786754 -3.1498199 -2.4153285 2.1701288 9.467024 0.52037346 -1.1780406 0.95599395 7.8796005 -1.1320661 5.7577896 -0.68548775 6.2884426 0.5996865 -8.957917 -5.8948593 -5.503521 2.8348732 -0.8270588 -1.3791037 5.75712 7.0567985 -5.556992 0.3432318 -12.44487 -1.776086 -0.54434836 -4.0458055 -6.3005724 3.3689961 6.226945 11.934446 10.688691 2.2143514 2.8019977 3.59211 3.254713 -16.875128 11.710415 12.04208 -2.6410868 10.4498415 7.658845 -1.4710655 -11.172733 8.510255 12.506317 -2.5500214 0.08387201 3.7184818 20.9615 9.449336 -7.68089 -0.66698647 -2.1631477 7.822075 10.338212 -25.20311 -2.728878 7.7141743 -15.699537 3.4205558 -2.381916 0.56926864 -16.963003 6.394382 3.1553473 0.33605382 8.92495 15.699517 18.808382 -7.39045 -15.473701 3.449256 -5.6428556 -9.646428 4.596329 -1.8374329 6.3119287 9.247786 -8.983631 3.6116219 6.4935093 12.458879 0.5030045 1.3920007 -6.754605 -3.7905443 16.067154 9.635978 -5.342792 -7.2218695 -0.5361991 0.14027493 -9.378814 -0.6725718 10.085246 3.9149847 -2.8977714 0.38901776 1.3592807 1.912711 1.6213082 14.92422 4.6588397 -4.3898873 1.5227746 2.820271 7.5591044 1.1054498 0.2194147 4.113259 -3.6107364 -0.050972722 6.445278 6.5198345 1.2269311 -1.6284322 1.8955872 -4.024322 3.0018795 2.8752267 -5.3702316 2.8242526 -0.06394865 -9.265918 2.7441945 -1.0081905 1.913099 0.6352675 11.762802 -2.4191601 -1.6829399 9.010966 -6.3937044 6.4928074 -14.862398 3.946214 -5.1323357 4.113629 -1.5628556 2.9551773 1.8777976 4.4758596 -5.1941137 -6.6336703 3.3649821 0.05625537 6.5352197 -5.5998034 -6.675134 -8.797076 -0.23969716 4.4793673 1.2605224 -5.439718 2.231509 3.666439 -1.7310905 -0.96242094 -2.5571418 8.944621 3.6982713 0.117929205 1.272226 0.9769513 1.380786 -3.2912078 5.2738523 -9.714556 -3.328683 -1.2674915 -1.4666647 -10.792045 -3.1941476 -1.0805773 2.8966525 5.3965607 5.1203713 2.1762357 5.4202137 -4.9134064 -4.03445 -1.4186591 4.3198743 0.6005215 4.619408 11.420817 -2.0053282 -3.407528 5.5507946 0.92612445 -8.558339 7.1104283 -8.054948 -2.010588 8.872422 -3.0306416 -0.27123973 -1.9510515 11.12842 6.6947083 8.807252 1.5457126 8.382916 0.6408708 0.7380871 -8.175571 -0.40208352 5.2034216 4.3337474 4.473895 |
37,766 | Chrysen-6-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite. | -2.7259872 4.124704 -2.504452 -1.711854 1.4837254 -7.376836 -7.3715973 3.9340491 -4.433292 2.5283768 5.779399 -5.0545044 0.20968038 8.760893 5.765587 -1.9341068 4.409192 1.1895734 -8.896401 3.6177366 -5.048381 -1.0303628 1.6111248 -5.4401555 3.6362252 -1.2279785 -1.7708237 6.4823 -2.5112927 -2.8269734 -3.4365118 -1.7952497 4.455664 1.4207842 -1.9212202 3.5284991 2.4151716 2.377479 0.5641516 0.03938658 -2.0568419 3.0193212 2.0918856 -4.810172 -0.22771582 -1.3435365 8.868567 -3.5598986 -0.09982561 2.4362698 4.862513 0.13960424 3.113446 3.663178 -4.51573 -1.5259854 -5.4736524 -6.08186 -5.3732157 -0.21470411 -1.5403533 2.1532261 -1.878429 0.1494396 -2.5195994 2.2318525 -2.357583 0.69547975 -2.8654275 3.1802106 -0.0025889277 2.0136495 -0.46755862 0.9759496 -1.714902 -2.5409336 -2.830496 7.165218 6.206701 8.189956 3.3283138 -3.6672 0.6204382 -1.1191804 -2.9355872 -0.19651815 1.4855028 -3.4682283 6.135335 -1.0121152 -0.6867762 -8.428215 -0.9917164 1.1282496 1.7040923 1.3153746 -1.4443867 0.34315202 -8.579984 0.19733506 -4.392079 -3.6155298 -5.0660625 -2.1244931 4.1983385 0.113379106 1.5847476 -5.6816983 2.9951918 -1.8899689 -2.5222929 -4.654744 -5.001744 -1.7443683 8.48269 -5.081561 4.1954365 0.28623715 1.2360572 6.956708 1.4339302 -0.9443603 -6.673636 -0.3735435 9.838351 -6.1184645 1.8159512 6.102768 -0.007778667 0.54549867 5.273306 1.3679477 -7.2287803 -0.8415573 7.155479 4.45223 -4.846514 -8.191205 -2.0289817 5.7163854 -3.432512 -0.7447785 -0.4130429 5.3994017 9.671788 -4.437184 -0.5865735 -0.49915943 -6.3786387 1.7879832 11.335879 -6.003978 -13.534307 2.5627296 -2.293729 0.928482 3.0508943 -0.9736024 -0.8933747 -9.029071 0.22039767 -0.90735435 -3.469594 -3.808205 6.0378857 -2.4261131 9.141231 3.1825013 -3.1854496 -5.117226 -2.1361394 -1.96207 6.5502315 -1.2860922 4.280691 -3.8025076 3.0560694 -1.9398675 -6.429145 0.14030656 9.6060095 -1.4176145 -5.775127 -1.7848679 3.7722054 -0.6098139 -7.9639 2.7911246 -3.795762 0.05072832 8.855597 -4.089982 -1.1222608 -2.4615068 -6.7795177 -2.0023086 4.953029 -0.37054682 -3.546564 -2.2108119 2.5265033 -11.338868 2.148425 1.7416365 0.12674259 2.340713 0.79583293 -2.1357808 7.983708 2.2494667 -1.6200902 8.393533 0.39547357 1.7916342 5.7787013 1.4999832 -3.3973591 2.9231994 -2.166448 -3.6933541 2.3940272 -9.824635 -5.3181057 -6.2068944 -7.0420537 0.12926391 7.654643 -1.8099482 1.6313341 -4.1615424 3.0807886 9.488287 3.5159752 -1.3892384 -4.3405657 -0.56838375 -2.7404337 0.46924207 2.2277126 -1.6515436 1.1818951 -6.0218244 -3.528349 0.16812046 -0.9124616 -2.075848 3.5330424 0.31148255 -5.581876 2.7819538 2.534813 5.669879 4.7138968 -1.6577328 -4.831929 0.13349089 3.4053555 -4.3765454 1.7319542 -7.9566326 -0.550723 -2.850464 -7.401191 5.4852204 -7.499687 -0.8675323 -3.8295171 0.6626847 0.8716024 5.889226 4.1048546 -2.8428032 1.0731686 10.098113 10.831776 -4.3420568 4.009351 6.8684134 0.53233767 -1.6342149 -7.545496 -9.742971 -5.1368127 7.097581 3.2339776 -4.066087 6.180681 -0.75569665 5.1145897 -0.1410419 1.3790509 2.4628696 6.298647 -2.467034 2.6279244 -2.4515934 1.9316555 -0.27411813 0.86364484 3.5667458 |
16,759,324 | (11Z,14Z)-icosadienamide is a primary fatty amide resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with ammonia. It derives from an (11Z,14Z)-icosadienoic acid. | 2.7917225 4.5626526 0.8574191 -6.1900907 0.9458626 -4.4113584 -4.576514 4.0843477 -7.3010197 5.613159 7.5176616 -7.6154957 2.899914 -2.357363 -0.9931522 -4.838405 1.5147691 5.0710354 -9.549382 -0.38743895 -2.5605385 -1.9779546 0.4544745 -10.62862 -2.764192 6.6796765 1.0614988 9.305762 -5.267435 -5.7826653 0.46353185 -4.950401 -1.6753085 5.589144 8.883189 5.3434815 -4.0228896 10.965224 -0.62772644 6.696475 -0.49967182 -8.71207 -1.2720513 -2.131511 -9.781059 1.2748227 -2.2249787 2.9298158 -1.7998041 5.087953 6.1134634 4.330621 6.129094 5.7676587 2.651516 -6.400317 0.32340312 -1.3041228 0.4764036 -4.184095 -0.4175612 -9.096905 -0.030343644 10.927447 4.1898203 1.2699047 0.6197041 -0.46492374 3.3579347 -4.7931266 1.9938349 -1.8125657 -5.0400534 3.2543077 -1.5552793 1.5232267 -1.1068594 6.0822515 3.0268168 2.519396 -5.2314324 -0.83185923 0.0936424 8.974115 2.3693578 -0.114826456 1.0937041 1.4167194 10.023315 -6.4773383 1.6826391 5.6824923 6.2003503 -1.7373033 -1.0354093 -1.5282017 0.3529236 0.0047726836 3.6028056 5.828545 4.552507 3.1155632 -5.034201 -0.44355023 -7.468712 5.2409096 1.7569536 0.9060401 4.1679664 7.6544824 -4.2277384 4.2340937 -9.1147585 -2.7537532 0.44378892 0.30514604 -2.5879738 5.0538325 5.839485 9.260245 11.632927 2.0018911 -1.5439694 0.48221478 5.2203693 -15.42937 7.220907 11.025311 -0.6636869 7.552198 11.168893 -7.55013 -3.7611537 3.7095468 6.5194435 -3.7304611 3.7142665 2.1079233 12.032773 1.8409098 -4.8669753 0.20731772 1.560413 4.390392 9.060579 -13.901353 -4.865321 10.072772 -8.832083 0.009906173 0.8701208 -0.7083477 -7.580601 2.3401277 -3.7573535 2.283543 3.4056368 8.920299 13.790843 -2.1475272 -10.251041 3.3797464 -3.3043585 -6.5256543 8.190181 0.7395197 3.8703458 9.727031 -4.2744694 5.956388 1.5824801 7.447799 -0.80608666 2.2670481 -1.0116909 -0.14812393 11.5238285 3.9014113 -9.752497 -9.756222 1.1395627 1.850633 -4.0343146 0.41148844 7.2927904 3.6494164 -3.16413 -0.61651367 5.134046 8.039227 2.7891788 11.553391 -1.5077999 -1.4429148 -0.2577481 3.4938161 3.4529872 5.905935 5.828651 2.368231 -4.3928857 -0.24474116 2.440743 1.7623359 1.6796228 -6.764773 1.1411965 -1.0882379 1.4592931 -0.29451412 -4.2296877 1.3926581 5.866528 -9.427348 2.82654 -2.679608 -3.5130665 -4.014632 7.162179 -3.5357091 -3.0855482 7.174319 -5.962739 4.1180463 -16.84851 4.0048513 -6.1121736 -2.02393 -6.3445716 6.5585527 1.6139102 1.3713874 -4.3671927 -4.560349 1.5144595 1.8126625 11.052689 -1.7726642 -4.4456444 -2.1355991 -1.6316009 -1.4925883 2.2589593 -1.6887227 0.56194013 3.3229513 1.3991139 -0.71357334 -3.670925 9.762066 7.2856917 -1.0271025 -2.203076 2.7893677 2.8650687 -2.39036 7.583697 -5.6561646 -7.05707 -5.8271403 2.743887 -5.6594963 -2.2931268 -3.6258974 4.593069 1.1157001 3.1278293 -4.407917 8.086943 -2.5893877 -6.097339 -2.9431312 1.183359 2.5553076 -1.5623015 10.8222 -2.552023 -1.1826887 7.0449076 -4.9377456 -5.932991 1.6341872 -3.1835294 -1.6577073 7.324735 5.3033624 1.6143702 -2.5107691 5.9380007 5.5640707 6.807154 1.7522216 4.3923244 -0.023742877 3.8268077 -4.344648 5.4270663 0.91174114 2.1265678 4.336937 |
5,284,583 | Levetiracetam is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic. | 1.9748513 3.273722 -2.235362 -1.6960609 -1.6862853 -2.611231 -3.3986492 0.98740715 -2.6140847 1.900516 3.0133867 -5.118725 -0.18964466 1.4471271 -2.5704875 -1.2706443 2.3825483 0.08633657 -2.586666 2.2849839 -2.9302163 -0.12085311 -2.9604208 -2.568284 -0.8451649 -0.07046875 0.5020607 4.5829797 -1.8069415 -2.3076608 0.52361315 -2.0894308 -0.7926358 3.285745 3.1359096 -0.21010101 -0.73255026 0.75495744 0.043749973 1.9513952 -2.2593684 0.065915436 1.1962525 -0.5529343 -2.784222 -0.8861703 0.49052176 -0.8852777 -1.4557884 1.0841998 2.5395122 0.458024 -0.24488041 1.1263409 -1.1285834 0.84848607 0.5334419 -0.6737846 -2.0516899 -1.3134031 0.65589124 -1.8953695 0.18738183 2.5537004 -1.0827239 2.022849 1.852813 2.2568145 -0.290142 1.3461604 -0.1349854 1.2252876 -1.8712351 -1.6513001 0.3663815 -1.935905 -0.050709743 3.0958068 2.745324 3.7560506 -2.8544552 -2.2843084 -1.7017428 4.7807655 2.6053185 -3.3193011 0.46940094 -0.11056038 6.1890945 -2.5757706 -0.24548347 -0.2772753 -2.153784 1.5956997 -3.046199 3.2472122 -1.5588212 -0.5199633 -1.9001701 0.7842297 1.0194006 -2.2908964 -3.212473 -0.45263577 0.9243251 -0.4624126 -0.70675325 -1.0479491 -2.6507154 3.218352 -1.284115 -1.6115689 -1.6925514 0.5415655 3.8277738 -1.2418149 0.779623 1.2993156 2.6938646 2.8596823 0.14182836 -0.25345102 -2.7305763 0.0045890994 1.831357 -2.924406 5.311698 4.0421195 1.1281245 2.4536262 4.3004956 0.049693916 -4.8621287 3.9743645 3.7744606 -0.22464167 1.895961 2.1208937 3.5512218 1.8676431 -0.32510024 -1.2772876 0.08761522 2.5733256 2.1660655 -1.538616 -2.451468 4.3095446 -0.6753731 0.2556438 -0.5148221 -0.41849267 -2.9471917 -0.16410883 -0.21633092 -1.2193516 2.534062 1.187356 2.130024 -1.5138173 -3.230423 -0.4455557 -4.501349 -2.874159 -0.75944614 -3.7184868 5.5296764 2.3170686 -2.4959264 -1.581521 -2.3946395 1.5203112 2.4606433 0.45516068 -0.54539406 -1.2530439 0.7160125 3.7239158 -2.730473 -2.072912 1.9666244 0.3086053 -2.6965365 0.28001744 2.6264875 -0.7805149 -0.77727497 1.2983737 0.75859183 2.475286 3.794817 2.1417727 2.6454506 -1.2479686 -2.2771366 1.2070186 2.2175796 0.33181536 0.4966042 0.66281027 0.57884663 -2.185236 1.0096147 2.583365 0.7873271 1.5281806 2.2896526 -0.28990617 0.9344218 2.9456112 1.4077162 -0.6632829 1.063153 0.64350307 2.5220103 0.6508465 -0.6826987 -3.1464324 -1.2180487 0.8626489 2.030857 -2.3523962 -2.3677316 -0.48157543 -4.1118536 -0.30781204 -0.82708806 -1.8233541 -3.3231018 0.95214796 -0.6598434 -0.1057158 -0.47841352 -0.3237975 1.6595716 2.1710775 1.9690139 -0.29989552 0.6376083 -1.2849346 -0.8217759 -1.6482408 -1.9506068 0.22145335 -1.7657497 -1.8797393 1.5685709 1.2262335 -2.3337212 -0.1301085 4.3356857 1.767711 0.58797663 0.96244276 -1.5757915 1.8426034 2.2717214 -1.978438 0.6820277 -1.8134108 -0.7766903 -0.8818757 -2.3254175 -0.0978445 -0.99467826 -0.6508131 0.05968986 0.6861272 3.3214645 1.1177285 0.06362249 -1.2151189 -0.09474307 2.192882 2.6486573 -1.9335985 -0.7162627 -1.1594561 -2.2883444 -2.3402443 -4.1539907 -1.4405729 -1.4610846 0.9776131 2.2434976 -1.6309347 -0.6763308 -0.33475992 1.0401407 -0.11815784 2.299092 -1.0891988 3.0086865 -2.141342 -0.17599736 -4.4526634 0.9529488 -0.6524005 -1.1410332 2.710336 |
11,953,877 | 3-hydroxy-3-methyl-2-oxopentanoate is the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a 2-oxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a branched-chain saturated fatty acid anion. It derives from a valerate. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxopentanoic acid. | 1.5629374 0.23454602 1.3839532 -1.3518089 -4.036578 -2.0506608 0.6166531 1.6667026 -1.10229 3.7764952 2.0078337 -0.79631245 1.5636023 -0.7983358 -0.757764 -1.9806217 3.3485444 -0.16556613 -3.118679 0.7520888 -2.588834 -3.2023447 -0.108006194 -3.6426222 -2.6596377 0.030551314 1.9892673 4.090503 -2.4072459 -2.5410547 -1.4853605 -1.904975 0.85112983 3.6288798 1.6079867 2.3435159 1.5993314 1.8723838 -0.07821718 4.635924 -1.2533458 0.1614881 1.0976278 -1.0927129 -1.913259 0.82913357 1.7942367 -0.4870841 -1.5435311 0.8725203 3.3049045 0.39022505 2.5289881 1.748722 2.3673615 2.6406984 1.0515928 -0.90981585 -0.4008543 -1.0047001 2.0233617 -2.9960644 1.0886374 2.726193 -0.45046476 0.37561503 2.087726 0.1553098 1.5258125 0.22594939 0.6919038 2.0052385 -4.0866575 0.5499748 -0.7562669 -0.67633593 -1.7886353 -0.7202206 1.0747781 0.47486502 -1.3218489 -1.0894858 0.19127148 1.6380434 1.5446286 -1.5827247 0.38687947 2.1055555 1.5154699 0.7151739 -0.5790332 0.48733932 0.3454968 2.287992 -0.8657654 2.2535236 2.2522874 0.5595357 -0.25571454 0.079576224 1.6184072 -0.10628876 -0.5145701 -0.8815379 -1.8203174 -0.56794345 -1.9247092 0.97015965 1.0557802 3.4553056 -1.5089735 -1.5104222 -3.1589174 -1.3595407 -0.058934063 1.1321874 0.6427572 0.8468282 0.8048135 1.1238475 1.015304 -1.1550077 -0.5823719 -1.5064964 -0.5707972 -2.050514 3.0519288 2.8680115 0.49248338 3.3505704 2.3011553 -1.0580968 -3.7794435 1.8775324 1.6153058 0.9077956 0.8207674 1.5000196 4.5146656 0.42107955 -2.1045115 -0.720484 -0.50735515 2.4846969 3.5892282 -5.2574744 -1.2961714 2.3447096 -0.6262717 1.3090552 -0.7026353 -1.655992 -3.3349 0.86748147 0.42823145 0.45391923 1.3511133 1.5116615 2.6314204 -0.13933675 -2.9069057 1.4085933 -1.793466 -2.3633034 -1.1176945 -1.4301308 3.9241679 3.6032941 -3.1948435 -0.28927457 1.1497526 3.3977876 0.90051585 1.1779207 0.8396616 -1.5667385 3.6266048 4.3671017 -0.7572417 -1.5512098 2.8565996 -1.2408931 -1.9998611 1.1698966 0.28695562 -0.8787204 -2.7351954 1.8244983 0.28695437 0.91381913 2.232182 2.5408936 1.4894714 -0.5748416 0.68245703 1.9987661 2.0046964 -0.52829033 0.24677277 0.16196996 -2.8454702 -1.2460183 1.3002264 2.5597835 -2.2433872 -0.41580734 1.1973855 -0.0024918318 2.193557 1.5691429 1.3028928 0.5805483 0.6079697 0.023975417 2.2496614 0.82706445 -2.933085 -0.473503 2.2497244 1.3762732 1.0613029 0.49820158 -2.4197798 1.420774 -4.6260204 -0.82694083 0.037450686 1.6754581 -0.58194345 0.12442126 1.562578 2.2851222 -1.0612341 -0.7665657 0.7885987 0.787647 2.0141654 -1.0736693 -0.87723863 -1.3586706 1.6449149 1.3318368 0.253191 -0.9059206 0.7875814 -0.58690107 0.54595363 0.88000333 -2.0810635 -0.078318134 2.4972713 2.9979591 0.4688799 1.381872 -1.6639253 -0.28334913 1.1680492 -0.91106546 0.348565 -0.54676145 0.60867596 -0.17275831 -1.1965755 -2.0086808 -0.25397825 0.113310166 1.048009 -0.105887935 2.445277 -0.7230619 -0.010856956 -0.2862323 2.1062634 2.6922607 1.9241849 -1.5739831 -1.1427802 0.46585104 -1.1111774 -0.40304422 -3.2283254 0.43408298 -2.5378525 -0.82667726 1.4907948 -0.9073299 -0.22665486 -0.9087825 1.4889377 1.5298204 5.1168423 0.27914536 3.2702444 -2.5319889 -0.63476634 -3.6399019 0.113509506 2.5305767 2.9352982 0.77315074 |
24,873,746 | Achilleol B is a tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is a tricyclic triterpenoid and a member of octahydronaphthalenes. | 7.323407 5.9732876 -2.8279216 -4.5171804 -5.8424454 0.14073381 -5.795551 0.8441159 0.10465556 9.537683 9.723298 -9.96561 -0.42691284 16.094406 3.560479 -2.2408864 16.09722 -2.0104594 -9.960869 2.3145173 -2.6885328 -11.688583 -8.711012 -2.7865741 -8.284284 4.470993 0.865723 19.340279 -1.1337205 -8.447403 1.5630692 1.5926589 -2.0463305 6.547615 13.146987 0.12786731 -2.0279548 5.7971067 -4.9950423 -0.5261984 -4.8289747 1.1462945 14.596011 -6.91277 -4.806262 -1.0137241 0.9266835 -1.208396 -1.43266 4.5232954 7.036616 -6.4171615 4.93195 3.4856653 2.283407 8.855387 -0.23836184 6.052725 -1.3647996 -1.1541115 7.6489587 -7.9610305 -4.1147685 14.509916 -2.9496002 -2.451826 2.6165829 4.6736627 2.996846 -4.887637 -2.1821942 1.2542117 -9.83531 -3.3867304 4.7662115 -4.034455 -1.1636475 11.360447 7.033008 4.206761 -4.864168 -2.1147404 -1.1431701 9.81116 3.4325268 -3.6653945 2.9586792 -6.675753 13.573634 -5.8965483 3.1966653 1.2807406 -0.7090075 1.1359115 -1.5333523 5.386371 1.0317082 3.6547384 -4.9668765 -1.9553146 4.054795 -12.864012 -7.880252 0.5783471 3.109183 7.079916 -5.836104 -8.672325 -0.9759043 9.870963 -7.255681 6.63495 -1.65423 -2.8755286 5.344734 -6.976243 -0.48825526 -3.2447271 7.2278843 12.372808 4.5959635 4.871918 -0.69384384 -1.2189894 8.34346 -14.976003 10.002417 2.7623277 -2.5250616 11.013604 3.3196907 -0.42312235 -13.155413 2.4965699 11.888944 4.199183 3.31764 5.8199005 15.2302265 10.996828 -8.931248 -0.7978239 -0.09187639 6.77548 2.036768 -12.5836 -8.488442 6.2794156 -8.138564 -0.0072101057 -8.039719 -2.4214926 -12.6830015 4.580676 5.4282928 -3.3622198 5.18988 9.601081 10.733053 -7.5015736 -6.9570956 4.148256 -6.051101 -6.7347608 -9.586227 1.2588315 7.737345 5.625704 -5.767908 -1.9032353 1.1590416 7.780842 -0.72267634 2.3184104 -4.9647985 -4.887167 0.65264696 8.940715 -2.5767865 1.1681159 -1.9140458 4.278819 -8.07581 -1.6509664 7.614804 -0.36869636 -9.139256 3.318633 2.9792867 3.023977 8.364315 8.940147 4.56155 -7.817563 3.1231356 0.798579 7.3690534 -1.9554721 4.005828 4.580723 2.2012632 1.9970841 5.8411436 9.083284 0.81302726 1.1039853 5.9635487 -3.0470676 3.8276765 4.646555 -0.2465671 2.3143585 -4.341081 -8.961719 4.5158377 -0.7674746 1.1870412 -3.814745 3.638202 2.331346 5.940549 -1.9563228 -7.525766 1.4644393 -6.409049 -5.8806844 -2.1994386 1.0109954 0.49365827 5.363519 0.21016829 1.6713282 3.2166162 -7.9698043 3.0552812 3.5996258 6.0875597 -2.3472862 -2.3509648 -12.7364025 -4.545306 0.33253038 -6.3621054 1.1304417 -7.3448424 -1.5440745 1.0966436 6.2677994 -3.4243495 -2.1092331 2.231422 2.8136232 -2.1614788 2.0264785 1.4494857 7.438286 7.8053803 -5.8060756 0.50085926 -3.739908 -8.50928 -1.6016041 -7.7758136 -0.20798323 -6.0148673 -1.8474879 3.7973661 -0.27567646 5.7407656 -3.0578446 -2.5820909 -0.6413788 -1.4019076 10.574164 3.9519324 -1.1144296 -2.245417 3.453858 -1.6083649 -7.1117873 -14.546082 -1.289686 -3.6315966 -0.68175244 1.0456548 -5.9365945 -11.215502 -0.99816704 11.920809 5.8461337 5.3056 -0.38203835 13.98382 5.6766086 -4.1733117 -14.188491 3.343171 -1.6796362 0.8061772 8.098987 |
5,231,966 | Prolinium is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of a proline. | 2.4557319 2.0935318 -0.4009482 -1.1574346 -2.268919 -2.1693795 -1.5282857 -0.47612458 -0.9815752 1.2762136 1.2214638 -1.1843812 -0.5043236 -0.6082265 -0.6104543 1.0457345 2.8065841 0.5800222 0.7315221 2.788206 -1.8389039 -0.20410173 -2.6919217 -2.3729405 -1.1454377 0.9898622 0.34381145 2.4826446 -0.7718872 0.17814079 0.3579185 1.1015484 1.0375217 2.3813868 2.5574098 -0.31616172 -0.49530917 0.41984156 0.38182878 1.4136902 -3.1885939 1.0138954 2.2511053 0.9530068 1.0455372 0.2221824 0.68022484 -1.2163905 -1.7990252 0.48316735 1.6726738 -0.9286781 -0.23594235 0.7964148 0.848979 2.3618307 0.22492027 1.940909 -1.5410322 0.37702698 1.3558235 -1.1511986 -1.1538187 2.7272735 -0.8338788 0.1850611 -0.21939181 1.0989766 0.8296764 0.02072835 0.098048456 2.196651 -1.7983421 -1.5856829 0.06159073 -2.989773 -1.4532504 2.0692182 1.6101763 1.3882794 -1.4250388 -2.2066617 -0.89693344 2.6039314 1.9686495 -2.895893 -0.49340767 -0.12114356 3.0029168 -1.1874384 0.3089673 -0.57614547 -1.5565946 2.5190656 -1.5091002 1.4434102 -1.152123 -1.317568 -1.1650358 -0.98618793 2.477004 -3.6640518 -3.179814 -0.55401075 1.810408 0.2951301 -3.0440102 -1.8625317 -2.1050057 2.9353833 -0.22454727 0.3917916 0.926181 0.5092746 2.242136 -3.697172 0.30191416 0.7568555 1.7185254 1.6311237 -0.026588127 0.2072219 -1.1378446 -1.2806886 2.1993918 -2.3140287 3.8564928 0.7945165 -1.1100688 0.8313289 0.3968053 0.9519211 -3.7761345 2.4926033 3.8083167 1.094044 2.312318 1.0093796 3.4929461 1.4019704 -0.7678629 -0.9190859 1.0600489 1.7923007 0.93112147 -2.1554823 -1.7197698 3.3971224 -0.16785082 1.7816398 -1.0198612 0.72736454 -0.7213055 -1.0228918 0.6630663 -0.30726832 3.1237016 0.58077335 1.5790367 -0.8971152 -3.7072055 -0.37664884 -2.6312506 -0.21042404 -2.1059175 -2.6477656 4.8891745 1.5187759 -1.4152802 -1.0384092 -1.4690356 -0.4835639 1.9482532 -0.23837607 -0.68683577 -0.26886436 0.05898279 3.3696604 -1.4703225 0.91581815 0.28618953 0.3646745 -2.7227502 0.4116997 1.3683398 -1.0906076 0.16891956 -0.46816114 0.04309663 0.72409713 2.9436014 1.6068873 2.2251902 -0.43286604 -1.7848734 1.2952096 2.280884 -0.39851758 0.84504664 0.58849096 0.46211138 0.03725845 1.4964805 2.961717 -0.13672556 0.6758183 1.2330563 1.5465044 -1.1230651 3.2847261 0.5168721 -0.1983604 -0.19163312 -0.27250713 3.0298114 0.7573887 -1.218618 -3.5577843 -0.3782306 0.7820854 2.6974707 -1.0529503 -1.4592022 -0.045463268 -0.9026921 -1.8409786 -0.076131895 -0.06476107 -1.5758566 0.8646279 -1.3552396 -0.14887166 0.39583427 -0.16328329 0.8931483 1.8591709 0.06932956 0.6957752 -0.6468441 -0.18868388 -0.19091547 -2.0933366 -2.27759 1.2529739 -2.1988602 -1.8987011 1.0160863 1.7808051 -1.8325533 -0.6858208 2.4446852 1.4267502 0.09452367 0.71037376 -0.10123131 1.8670068 2.4872217 -3.3061907 1.1274652 -0.864482 -2.6773722 -0.22142658 -1.1920538 -0.25421256 -3.0913184 -1.0677652 0.2782973 -0.08757475 2.7787786 0.7472085 -0.43333223 0.46518803 0.7701324 2.2416422 2.3225572 -1.686881 -1.0671861 -1.5715116 -2.8874948 -1.101322 -2.5922182 -1.3560123 -0.7005181 -0.93206054 0.1462414 -3.0235512 -1.3699633 -0.48216736 1.906713 -0.044769958 2.370909 -2.3577244 2.6159263 0.018938845 -0.67252195 -3.3233795 0.18551052 -1.9866427 1.606679 1.6845726 |
10,176,360 | Caffeic acid quinone is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid. | -0.031367548 4.5033655 -3.7081065 -0.9123881 -3.298685 -4.9405327 -4.5646043 1.2765455 -1.4973986 4.250263 4.675411 -4.4494143 2.1191847 5.386388 3.0906248 -2.2298338 2.5575612 0.79910773 -7.201023 2.9796965 -2.8362432 -4.6976833 -1.8183752 -2.6332674 -1.3613259 -0.2678084 0.75222796 6.458313 -1.2479117 -4.9066243 -2.1345603 -1.927018 1.206813 3.6394083 3.1953695 3.7562687 0.8831532 1.3208058 1.3638364 0.9334299 0.20388456 0.9376612 2.3511112 -3.4490964 -1.322562 -0.4893658 1.4108171 -1.7608848 -1.8248158 1.2842323 4.620155 0.3427468 1.4628264 2.6900089 -0.72983253 0.34827313 -1.123755 -1.7006696 -0.0038073882 -1.5230134 1.6925738 0.0032487027 -1.83973 0.06674507 -1.670619 1.918191 1.8296292 3.1536238 0.74963796 -1.0849552 2.4642243 2.142202 -2.863798 -0.15525737 -0.74973285 -2.4960938 -3.4555647 4.4095635 3.0584235 4.6256 -0.5281276 -2.8795598 0.63128644 2.672037 0.5363859 -2.017899 -1.9515011 -1.5226055 4.295498 -2.587442 -0.19365323 -1.2781901 1.8052332 0.24414518 -1.0946932 1.2971923 0.61728156 -1.6294173 -4.1833 -1.2652677 -1.4927661 -2.7819998 -4.3046026 -2.2979145 2.4145212 -0.10820034 0.068496004 -2.3250418 -0.3565977 1.0999868 -2.5923743 -2.3923528 -3.4986904 -2.1916356 2.2414613 0.34849083 -0.23271753 1.3486284 1.8020082 3.0124733 2.335453 -2.216517 -1.5705212 -1.7352809 3.036177 -3.7739773 4.087224 3.69594 -1.9960833 1.5055321 3.2439167 0.18907002 -3.614965 -0.76103204 4.1390333 1.7424436 1.2493846 -0.6542151 2.50728 4.3282537 0.15344146 0.5104724 -0.7341344 2.6288533 3.700289 -3.5316093 -3.377224 0.35250506 -0.83418906 -1.1197758 2.0661094 -3.3226192 -5.8975663 0.8503862 -0.6642976 -0.9616337 2.353792 0.9013877 1.0979912 -2.3613496 -0.9722278 2.6850848 -0.78938 -1.9637384 3.408811 -2.639675 3.955984 2.413041 -3.7684472 -1.4431311 -0.57581747 2.565655 2.0365136 0.046321377 0.8339727 -0.9640825 2.7238476 0.008846924 -1.2671704 1.2124593 2.7041032 -0.5457455 -5.574048 -2.3005764 1.0143467 -0.38221735 -5.822977 3.3341901 -0.88336146 0.41701233 3.4285188 2.1722395 2.4080539 -0.43049437 -0.8077259 1.1676472 5.806468 0.35762587 0.74244297 -0.22428735 -1.5293024 -4.0059414 -0.19189014 1.5882771 -0.6975516 1.8850132 1.6820529 -3.9448092 2.853905 -0.086097 -0.6428235 5.343067 3.2075589 -0.6874256 3.9696448 -1.6674975 -2.319345 -0.9133339 -0.011580639 -1.2398973 1.2978897 -1.555664 -2.863779 0.9723705 -2.9884403 0.27445138 2.0249858 0.1166776 0.5571804 -1.6750278 1.4344085 4.922175 2.0942974 -3.3252652 -0.2995935 -0.68045115 0.5918982 -1.9010646 -1.4192818 -3.6851528 -2.7788417 -2.316556 -3.037139 0.5095032 -1.5898209 -1.795011 1.2208711 0.20493767 -3.2867646 -0.95206106 3.294928 2.3377082 -0.6147459 0.8965728 -0.6582965 -1.4875174 4.125856 -0.44855985 0.4672838 -2.9676757 -0.39140323 -2.9739418 -3.5931778 1.7218736 -3.556889 0.36628354 3.447843 -1.386628 0.029013082 0.5287322 0.31758463 0.039743364 -0.4905184 3.6849277 2.0110626 0.47084057 1.5605754 2.6205785 1.0433263 -2.2218127 -4.8420877 -0.30161923 -0.33290604 3.3253894 2.7743444 -0.7504769 -0.58722705 1.6317402 1.7994475 1.8478948 -0.60103756 0.9678646 2.6441493 -0.46166578 0.20860118 -1.0551398 3.6311297 -0.72424734 0.024317145 3.6442578 |
118,796,906 | O-[(3R,11Z,14Z)-3-hydroxyicosadienoyl]carnitine is an O-acylcarnitine in which the O-acyl group is specified as (3R,11Z,14Z)-3-hydroxyicosadienoyl. It has a role as a mouse metabolite. | 2.6504421 5.930388 2.2101448 -8.381927 2.4060817 -8.827261 -4.4469223 3.961277 -8.770725 5.904303 10.391059 -10.514391 2.5737479 1.4784436 -0.23409565 -5.0884266 -0.6104003 5.173153 -15.384686 2.2940843 -5.4344964 -6.909832 0.99921787 -12.368172 -5.47375 7.633127 1.3513951 14.33617 -5.841825 -9.987141 0.00073037297 -8.771173 -4.4921985 5.9255066 11.523122 9.184106 -3.974755 16.405777 -0.95396054 10.174488 -2.8720207 -9.446023 -3.1818318 -2.2146356 -13.690531 2.4785295 0.3167791 1.7810051 -1.2642785 6.18335 10.2898445 4.4039598 9.410572 3.8710635 7.043907 -8.092681 2.659863 0.17476791 -0.8488042 -5.77838 0.2705364 -13.138527 3.0477955 13.881456 3.6450915 2.9667506 2.5363476 -1.3499823 5.6206036 -7.3098197 1.7444694 0.9365189 -7.7987885 5.994685 -2.7065427 3.4299686 -5.640956 7.376453 3.7155178 5.614532 -7.6308126 -0.74140525 0.25913984 9.846769 3.532676 -3.080734 3.2767076 3.5826068 13.478699 -5.726979 -0.040355414 4.939893 7.7879653 -1.9528 -2.3980312 1.3690926 2.0218656 0.67347807 4.0582814 5.546227 6.236805 2.751671 -5.309295 -3.046684 -12.113495 4.5976605 -1.5590762 -1.3542066 5.032015 11.858982 -8.444892 1.7203156 -14.12907 -3.0684748 2.4384599 4.329314 -3.5931294 7.620547 7.2125187 9.485904 15.52934 0.85441905 -2.8327315 -0.35155234 5.2784386 -22.716747 12.845451 18.548515 -3.2284014 9.895169 13.73906 -8.5934515 -6.745801 4.385271 8.349774 -2.8812811 3.314193 1.4651395 17.956392 1.7198778 -8.120065 0.98027074 0.9838426 5.989623 14.233806 -18.16706 -2.0544343 11.50733 -9.410331 0.38702464 1.865058 -1.3892119 -14.757908 3.2093642 -4.5096602 4.666145 4.5884256 11.4689455 18.488667 -2.2842052 -12.634383 7.5509195 -4.18799 -10.065305 9.51913 -2.0394776 5.65938 12.519525 -4.333908 9.223514 4.898377 12.61332 0.066760026 5.667142 -1.0371451 1.2992964 18.706179 5.9858828 -12.251957 -14.199629 3.4932833 2.3090005 -7.0827527 -2.7180645 9.035117 4.097085 -8.878906 2.649277 6.2199354 10.47112 7.4813347 18.16457 -1.0313789 -2.6040742 0.47634375 2.9120252 4.4382915 7.9256086 6.0108895 1.9153099 -6.0340185 -0.26871866 3.6520452 1.5699866 5.1952972 -5.5672145 2.2487023 -2.350341 4.6552253 1.871645 -4.861861 0.6647228 4.9567313 -9.0771 0.059200317 -1.4885397 -4.514568 -3.468294 10.27806 -4.7249727 -3.7463884 10.606128 -6.2977853 5.142215 -21.125263 1.9160439 -7.9839044 0.98568445 -6.017378 7.0224466 6.712992 4.804785 -4.934554 -8.45835 6.3714485 0.8043676 14.048645 -2.3234284 -8.625892 -2.8259072 -1.7787997 -0.31767642 3.892059 -3.8668761 4.4574394 3.530127 -1.5756068 0.3161191 -5.612295 9.3057165 8.542878 4.027381 -1.4346173 2.972682 1.7741673 -3.7300036 10.861062 -5.479925 -7.0878334 -5.180521 5.735882 -8.051953 -1.1473198 -6.2241793 7.7958484 3.657259 3.797681 -6.5734797 10.612607 -3.5197654 -6.400658 -3.2074654 3.146805 6.133381 3.4045362 12.167905 -2.1753402 -3.0556958 6.4782143 -8.06624 -7.71027 2.0365536 -3.9274628 0.6080386 9.497255 6.950348 4.299821 -4.766036 6.197147 3.9084055 11.115666 4.718628 7.7838426 -4.6914163 4.2870226 -10.755918 1.75067 3.9278812 4.570234 5.879586 |
53,477,610 | Globosterol is a 3beta-sterol that is 5alpha-androstane which contains a double bond between positions 7 and 8, in which the hydrogens at the 3beta, 5alpha and 6beta positions are substituted by hydroxy groups, and in which the hydrogen at the 17beta position is substituted by a (2S,3E,6xi)-6,7-dimethyloct-3-en-2-yl group. The polyhydroxylated C29 sterol was isolated from an endophytic fungus, Chaetomium globosum ZY-22; the stereochemistry at position 25 was not determined. It has a role as a Chaetomium metabolite. It is a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and a 3beta-sterol. | 6.5208545 8.971419 -1.0659366 -5.050195 -8.226848 -8.912439 -7.1409883 -3.1367142 -1.1136314 9.989533 9.390203 -10.528614 -1.8408167 13.434133 4.042578 1.4327838 10.125414 -3.369052 -12.707112 7.9832454 -9.166908 -11.465745 -8.946795 -2.7725523 -12.537723 4.21494 2.107491 18.968586 -1.1449064 -7.4692354 2.8468084 -0.83783937 -5.199212 8.181903 16.683615 1.8726478 -2.247172 4.723937 -7.461813 2.9175534 -5.556772 0.32035148 11.48036 -1.4693395 -3.9963262 -3.1895857 3.480076 -0.95562434 -3.238583 7.1172724 9.300012 -3.5923154 5.5915093 0.111271754 3.3248768 7.06993 1.2045983 8.8076105 -1.2594411 -3.3119295 5.7208138 -12.4684725 -2.6353996 16.211786 -3.8828108 -3.4938593 5.295932 6.9344907 1.3352504 -7.1628084 -5.602484 4.6378636 -9.618326 -2.4965303 4.243515 -4.4496717 -4.507733 13.965316 4.94012 6.9761176 -3.652572 0.76038945 -0.76681566 11.032872 4.250594 -8.620593 4.519044 -6.285157 16.690126 -6.146078 4.4245076 -3.46955 -2.7536964 0.9164026 -2.9823992 8.681564 -1.5247892 5.619059 -7.5034156 -1.8197803 3.05182 -9.382805 -8.853738 1.343397 7.3507395 3.8705654 -9.626876 -4.9308825 -5.403317 8.8373785 -9.440462 0.69435084 0.40700412 -1.4932511 7.4608974 -5.2816286 -2.9283125 2.0124211 7.1455784 10.494077 5.5215797 3.7959902 -3.7860641 0.7387717 9.287345 -14.275652 12.186114 8.391297 -6.9124193 6.381267 6.8112135 0.6469728 -11.826441 1.2587446 10.022131 1.7564101 4.3938427 2.9477296 11.782857 6.423361 -7.432793 0.47506002 -0.06216547 4.8371735 3.3555634 -10.049757 -7.329009 5.6746836 -5.335755 -1.153503 -4.9039116 -3.8806899 -11.283728 6.0995502 5.7158723 -3.437175 3.6487002 6.838697 8.488716 -4.737493 -6.2203503 3.8268566 -4.0245066 -5.6283693 -10.042716 -0.784839 11.01772 3.2592368 -5.3331814 -2.9732423 -2.5007033 8.816024 0.25622335 1.6810553 -4.3436956 -3.6781917 2.4291463 10.414946 -5.1796093 -1.5406324 -2.9541378 5.5270944 -9.12371 -0.25151902 7.3992667 0.4390786 -5.284534 1.6888648 3.626083 6.121141 7.932865 8.516644 4.885894 -9.089433 5.68629 2.1833792 9.466556 0.3972932 4.039945 4.781449 5.9068136 2.958329 6.00165 7.893791 5.4810233 4.2690167 5.512125 -3.0709782 4.529812 4.7628613 3.1152492 -2.3595998 -6.0635414 -6.372007 1.3779354 3.5638008 0.74889565 -2.853689 0.74061763 0.3326162 3.817579 -6.2690067 -3.316542 0.73416376 -3.3658166 -7.2503343 -6.141318 2.2819345 -1.6944962 8.965315 1.9706043 1.4318869 5.074109 -3.0375047 6.3051023 1.312908 3.922989 0.07138283 -3.5023699 -11.537267 -8.8538685 -0.03220591 -2.649266 1.4362476 -3.9321928 0.8389512 -4.6024585 3.5294857 -5.293909 -4.8949323 4.7624593 1.5648106 -2.274433 4.892784 1.3595018 6.223835 5.182556 -1.9729788 -0.39572346 3.4919786 -5.847911 1.4126222 -6.3955584 0.29274043 -3.3557284 -1.9060661 6.281945 -1.3711399 6.4806647 -2.2425127 -0.39942986 -4.098015 -7.060757 7.64579 8.946847 0.78514147 -0.26584268 2.50245 -0.016705576 -7.746006 -11.890339 0.17948505 -0.61384714 4.2709084 3.578015 -5.7070546 -13.368882 -0.73208195 11.224571 5.7501373 4.8395176 -1.3122069 15.132926 -2.0969636 -5.6925664 -14.369826 -0.5597266 -3.1853213 2.0568728 5.954125 |
93,858 | Tosufloxacin tosylate is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a tosufloxacin(1+), a (S)-tosufloxacin tosylate and a (R)-tosufloxacin tosylate. | -0.5338873 10.8273535 -9.725901 -2.7635846 3.1147985 -14.169755 -17.09601 6.7036343 -1.5888032 4.173095 8.95386 -14.589653 -4.9668603 18.349537 2.6095011 -3.2888048 8.416833 0.22255895 -19.11055 11.665169 -13.372165 -4.9663157 -3.129293 -11.898824 -0.835114 -3.0715644 0.33737117 10.206578 -3.7361991 -5.11914 -0.6634995 1.8792579 5.51349 12.1757 1.089064 6.3075147 7.682128 6.380604 -2.4444354 -4.5072656 -5.1816487 4.334732 6.553403 -5.4571424 -6.478917 -3.0254629 11.439965 -8.335068 -0.03910546 5.7852907 9.090078 2.5450788 5.9377394 6.075564 -7.3137774 2.233545 -5.933224 -8.38157 -8.267955 -4.7893734 3.9603012 0.012881979 -0.8787507 2.3813896 -6.8278694 1.998957 0.9735298 4.4809303 -1.0514545 7.1202445 2.2467437 1.6431069 -1.4743714 -2.29839 -4.752157 -5.9677315 -3.937506 14.424441 19.946205 12.699847 4.560053 -10.317909 0.90629196 4.488676 0.10249503 -6.630886 -0.09372527 1.5969176 17.120968 -8.189705 -6.5218816 -12.741191 -2.7349465 0.44822478 -1.5162104 5.089508 3.3105297 -4.8573756 -11.946511 5.702548 -4.3437233 -9.16139 -11.671038 -1.0899214 7.7893667 3.4294834 -0.16313943 -3.1931617 -1.1029127 5.7725654 -9.172926 -1.188686 -1.1618794 -5.8278112 12.886218 -10.71777 4.614116 6.001617 3.039612 14.168627 7.391021 -5.704849 -13.709507 -4.737848 10.511469 -6.568568 16.342653 8.091372 -1.4497331 5.4267664 11.581891 -0.0043162555 -18.172602 7.2547917 18.667425 6.030901 3.1702137 -6.9231105 5.154466 11.783154 -4.456932 -1.630945 1.0038252 7.0667963 16.931562 -9.856859 -9.944558 10.08367 -10.346023 2.7642474 13.11167 -9.484022 -12.914554 2.140852 -5.0576906 -1.6752863 12.600561 3.1186292 2.3151364 -10.405781 -2.3079531 -5.310011 -12.772093 -1.773864 5.0558863 -11.942531 20.397095 2.5231938 -6.1545186 -5.221207 0.30554813 -5.347279 18.051643 -4.341235 8.153117 -4.026386 8.21629 2.7862117 -5.2930784 4.718185 12.552113 2.6145508 -6.973819 -4.235448 11.060642 -0.38201475 -9.537408 4.408282 1.53611 2.1325893 17.769701 -2.2500436 0.22019473 -3.243457 -8.646891 -4.6049576 3.2202907 -3.7490835 -3.010713 0.83796716 4.500553 -13.188945 2.1871026 4.4639173 0.2467049 7.8788605 0.8941174 -5.587546 12.04282 9.00057 -3.4128 13.297079 3.4858086 9.118139 13.414361 4.305464 -2.3254285 1.6869793 -9.960474 -6.2434983 4.572716 -16.99348 -14.8565645 -4.9511576 -11.4960785 -4.8935757 7.437809 -4.7177176 6.2498555 -4.5539393 2.4838393 18.44231 3.7642815 -3.975883 -3.2722688 3.9273555 -1.3661056 6.008014 2.4797935 -1.7279202 1.6151725 -12.773845 -11.121456 7.137284 -3.6596413 -5.1310263 11.012658 4.0435634 -10.75353 0.22668694 7.241748 11.896495 11.598748 -0.18114333 -12.748268 0.85335946 7.00557 -11.636878 5.139266 -12.210715 -4.117226 -4.3711987 -7.4650364 9.294632 -14.281296 -5.0608454 -2.100595 0.68417245 -0.10361278 7.6441655 6.9251766 -1.1225247 1.9072629 14.115557 21.657211 -8.663892 3.887875 2.7900274 -2.2183042 -4.1041965 -13.719134 -8.657141 -6.0000844 11.090096 6.3194227 -9.17413 3.90867 -3.4136682 6.2665634 -0.85945964 5.100141 -3.7501676 17.627785 -7.132814 1.9475617 -13.535342 3.4516542 3.973811 3.1035607 8.606434 |
70,698,329 | Alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc6S is an amino trisaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and 6-sulfated N-acetyl-beta-D-gluosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope. It is a glucosamine oligosaccharide, an amino trisaccharide and an oligosaccharide sulfate. | -5.2745237 10.932016 3.8804162 -2.7428448 -3.2911396 -30.28015 2.306596 -0.27557635 13.963449 7.215083 4.511554 -8.251007 -11.664866 5.7878065 6.5701075 -2.5813262 6.9893007 -11.433434 -33.266407 17.524263 -10.898829 -25.096823 -16.242031 -9.090806 -9.47328 2.9818418 6.3782616 11.325874 -0.7551414 -10.820544 3.535619 -6.874927 1.7901945 15.433254 20.360699 4.7555757 -8.519236 16.171654 0.75426906 0.3561105 -14.584501 8.767273 2.1825905 1.1215547 -7.572618 -0.35715008 0.11527924 9.542688 -6.6030602 28.416946 12.726442 -2.3616052 15.128204 7.028474 17.732502 3.4077923 -4.6450605 18.005577 -5.0717487 -5.591439 10.693753 -11.375687 3.9375668 12.355188 -12.784769 0.093482286 11.0819645 4.5242124 0.95618236 -7.899714 2.7524395 5.502414 -16.853844 3.470947 -1.3108082 -8.394362 -23.504795 16.073269 3.5172207 7.4262276 -14.143563 -12.5305395 -7.528 6.595817 9.12036 -7.5544863 9.129479 5.7669225 14.945981 -1.8851666 -1.1726865 -1.3180789 -2.068159 9.096333 -2.9986098 0.63992095 14.95351 0.27512285 -3.9940965 -4.8911743 12.226598 -1.6499943 -21.214735 -3.1746888 11.203572 2.6264384 -7.2165685 1.8373847 1.8153726 10.21319 -14.000195 4.9681044 2.162977 -2.803723 20.479456 -12.006979 -5.784115 10.592209 13.22451 13.833697 10.770784 5.272074 -16.729311 -7.745961 13.3275 -23.358704 23.29036 14.5315895 -15.692933 12.546193 1.405334 9.020414 -22.227598 24.2091 29.283094 2.1969676 6.2264113 -4.64672 28.047049 18.169472 -10.730059 -1.9128412 3.2365494 7.808678 31.328829 -16.003168 -11.497233 23.330248 -14.19572 1.0451471 8.196885 5.611587 -14.355899 4.998666 4.5310287 7.0671945 26.375656 14.364906 27.464424 -6.411123 -25.301678 -1.270319 -15.355826 -0.1780301 5.6332383 -5.3569546 37.512505 9.668628 -18.82624 0.5178971 12.176316 16.095167 14.23132 -3.4569798 -6.2650876 1.9353467 26.914913 24.162554 -6.590021 -4.7917933 -13.039018 3.080285 -16.30832 4.7496057 3.994488 0.06711213 1.7095282 -7.321984 8.037898 0.57659066 13.136631 10.134096 7.3492384 6.7642484 2.8034503 8.708909 9.242616 3.4693995 3.8307948 1.5155222 -2.355857 -2.6000588 10.002797 18.760689 8.61256 -0.30667382 1.2159595 -1.0638816 1.5062139 11.351521 4.6649466 -3.329783 -9.536539 -2.8235853 -2.5992286 11.740785 -5.1816354 -3.1734529 8.135079 -5.9907417 -2.5939264 2.3525102 -6.0176725 15.96008 -10.614931 -12.301947 -12.570075 10.60815 2.5168967 10.856349 1.183347 6.7855372 1.20328 1.0425601 0.0505187 0.15977 13.318815 0.34592915 -22.946623 -12.513186 -1.5429744 -0.23117307 -1.4595735 -3.4814734 10.9348755 0.7424629 2.5073626 -9.553587 -6.9525757 -2.278878 7.962078 6.364302 -6.876406 9.177278 4.6768246 8.637099 2.5017567 -18.10671 -6.8436995 4.602619 -7.3422904 -10.598203 4.0020313 -1.1179137 2.428193 -6.2226706 9.992459 8.535686 15.11717 -4.933726 2.7831144 0.7335223 -0.7958347 4.963632 22.690418 18.561203 -4.2601175 -9.810659 9.646434 7.495281 -3.6188223 -0.76004595 4.0280657 3.794872 16.386967 -13.645216 -6.472927 -2.8257327 18.359108 3.937341 13.9931345 -14.869575 28.0958 -6.2089763 2.3343587 -25.565472 -5.737642 -5.727481 14.994815 8.59045 |
5,280,450 | Linoleic acid is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has a role as a plant metabolite, a Daphnia galeata metabolite and an algal metabolite. It is an omega-6 fatty acid and an octadecadienoic acid. It is a conjugate acid of a linoleate. | 2.4464579 4.3275933 0.91193587 -5.3075504 -0.12533104 -3.5369039 -3.332635 3.2791586 -6.4142027 4.691801 6.701688 -6.1516767 2.905059 -0.78601205 -0.11569114 -3.615087 2.174059 4.9646416 -8.368899 0.45609903 -2.0010061 -2.0576546 0.72956824 -9.73624 -2.7598362 5.3491344 1.0014958 8.484882 -4.7696047 -5.2479515 -0.009695895 -4.1921988 -1.1960062 5.0049763 8.031568 5.9852138 -2.3301473 10.081405 -0.8679267 5.959261 -0.19578908 -7.3248696 -0.8497945 -1.7086982 -8.196929 1.7821206 -1.1469617 2.157954 -1.470927 4.31552 5.9236617 4.083748 5.776993 5.675492 2.4408617 -5.5168233 -0.1393069 -0.53501046 1.0124793 -3.52328 -0.27147734 -8.796286 0.039130338 10.879178 3.6797955 0.83895075 0.4036399 -0.95238894 3.8162692 -5.012819 2.1490707 -1.5665743 -3.8901453 2.9910927 -1.2295089 1.2451797 -1.513576 5.9615207 2.7719574 1.2686974 -4.382362 -0.69710803 1.3933432 7.911539 1.5689597 -0.6459824 0.072755806 1.2284341 9.229153 -6.374905 1.915531 4.641473 6.3897266 -1.5131785 -0.44135076 -1.0555934 0.25240207 0.049059324 3.247435 4.532584 3.5540247 2.3177505 -4.744765 -0.9818337 -7.042096 5.251814 0.19194587 0.9631429 3.690038 6.7245317 -3.866717 3.4285467 -8.443808 -3.2129426 -0.8059976 0.40653646 -3.296851 5.217978 5.0250216 8.281425 10.376906 2.0388787 -0.82940894 -0.046973582 5.109575 -13.768474 6.3056836 9.944521 -1.9232479 6.934266 9.125645 -6.406148 -3.5942702 2.4376094 6.2612834 -3.005901 3.3947048 1.4988111 11.298865 1.9020239 -4.4285307 0.9719262 1.3616681 4.1579204 8.112341 -13.321889 -4.5036254 8.467722 -7.2245016 0.40306798 0.38166314 -1.4404881 -7.834976 2.5388649 -3.0468972 2.271696 2.905568 8.017229 12.542708 -1.7622383 -9.735647 3.650705 -2.9836059 -5.284455 6.9616446 0.5133664 3.6655867 8.624314 -3.7891092 5.6101155 2.3203087 6.5002723 -0.4292235 2.3280163 -1.3328959 0.90717614 10.909105 3.4064944 -8.326334 -7.510846 1.0571861 1.3046876 -4.032681 0.9386973 6.8612957 3.5087776 -3.1138093 -0.6100828 3.924199 6.8360267 2.0134563 10.15054 -0.87592226 -1.3762163 0.7695285 3.1989226 3.6457353 4.9627204 5.1687436 1.7150886 -3.6462672 0.69876856 2.343456 1.8067213 1.3911492 -5.6982794 0.96276236 -1.7793952 1.5567712 -0.50188154 -3.643872 1.6064392 5.3401155 -8.678068 3.2232792 -3.128209 -3.1229384 -4.3419733 6.8043485 -3.5304177 -3.4521894 7.3982453 -5.4129305 4.4399476 -14.742219 3.3436837 -5.4291477 -0.037825875 -4.928856 5.191188 2.21554 1.2565272 -2.9920988 -4.180929 1.1928862 0.656706 9.120181 -1.1593654 -5.328857 -2.3157306 -1.9505172 -1.8489364 1.8798454 -1.3008504 0.9890523 2.8146634 0.6356312 -0.91151154 -4.1124206 8.356141 6.785143 -0.38965428 -1.6962737 1.9255377 2.4978864 -3.7518797 7.4465656 -4.482772 -6.762169 -4.8042197 2.6203096 -4.946669 -2.5682614 -3.349978 2.9040353 1.1721206 3.429004 -5.205619 6.7774367 -2.5985699 -4.714574 -2.5738697 1.2304767 2.6777205 -1.1546302 10.034306 -2.5921335 -0.86908615 5.7735004 -4.393016 -6.046707 2.64687 -2.1334028 -0.88861156 6.557969 4.9013886 1.3626558 -2.6652038 6.0662327 6.004548 6.132846 1.3030314 4.7149405 -0.61649495 3.1696799 -3.6731098 3.9825945 0.3393302 2.62383 3.3616145 |
16,127,841 | Notoamide D is an organic heterohexacyclic compound isolated from a mussel-derived Aspergillus species that is 3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione which is substituted by two methyl groups at position 3, a hydroxy group at the 6b position, and a 2-methylbut-3-en-2-yl group at the 14a position (the 6bR, 7aS, 12aS, 14aS stereoisomer). It has a role as a mycotoxin. It is a dipeptide, an organic heterohexacyclic compound, a notoamide and an aminal. | 0.7632412 3.1846373 -4.9090147 -0.21653412 -8.471222 -3.9671133 -6.2918005 1.8699311 -0.29854575 8.023752 7.7814875 -7.9403176 -0.4542467 13.190184 3.034484 -1.1804603 14.406546 1.4294845 -12.165722 3.4306047 -5.073827 -7.0609627 -7.1830754 -2.5093076 -4.162043 -1.2539334 0.35378203 14.087961 -3.845309 -6.6629415 0.624595 -3.1784554 2.6131663 9.553467 7.335004 2.2928963 1.1785744 2.3180654 -3.5157688 -3.1920104 -1.4461808 3.6879396 8.032046 -7.122698 -1.8506227 -3.5308216 5.757259 -2.6453447 -1.324069 2.5250916 7.891748 -4.7734656 7.006776 3.3866012 -3.0656087 7.8094506 -4.4973145 0.70105493 -4.1071277 -3.211401 9.054026 -3.3368194 -4.6898746 10.900554 -2.8108878 -3.8325706 4.796164 5.4878 0.8395612 0.93261904 -4.0409265 1.5033845 -5.4856353 -0.45599174 4.3693 -3.1684792 -3.0861664 11.001465 9.765429 8.684043 -0.20432858 -3.773693 1.007257 10.234936 2.6766083 -5.8209085 4.390502 -5.014819 12.405723 -6.5595093 0.55847657 -2.9931319 -0.3050211 0.9672759 -2.323157 9.674833 0.12644288 2.6079407 -5.467983 -1.0101316 -1.8845342 -8.8657675 -7.752105 0.6428274 7.829677 3.7970939 -0.9742192 -6.473572 -2.6428044 9.231544 -5.6285233 -2.6449587 -4.0758777 -4.214193 9.310429 -3.358781 0.68366283 -1.8689489 6.643133 8.743728 -1.122107 -0.5043566 -5.2873197 0.003832546 9.433748 -10.68371 9.532902 4.342315 -1.2923543 10.015618 4.0472403 -2.5014906 -12.989886 3.8982153 12.522801 2.7414439 3.3587322 3.062708 5.5128694 9.776848 -4.0375686 -3.5319717 1.5801849 6.5783978 8.142009 -4.869986 -7.9905753 6.289247 -5.8864155 -1.0410812 0.7092985 -4.1911755 -15.781088 3.5005946 0.24724105 -2.9149935 3.9312942 4.0911903 4.348339 -6.861811 -2.6955454 2.0465453 -9.884217 -4.175066 -2.2314532 -4.029273 14.175105 8.381466 -8.798339 -7.7400875 -1.9302962 5.742183 6.2606487 -3.804588 0.29243767 -4.4572167 2.5806987 6.6828794 -3.7317402 7.431653 2.3618245 0.44811028 -7.316244 -3.543007 6.760596 -4.7293572 -9.313306 7.2582107 1.1546806 1.641432 9.811291 1.3825077 2.4978366 -3.8422935 0.6993287 2.8377953 8.203532 -2.8163226 1.8325258 3.9627645 4.2675414 -7.0310597 3.1969936 4.9326577 1.343478 5.2611585 4.5295844 -7.4579487 4.0430384 3.2099988 2.800681 6.355492 0.73997724 -2.1408663 8.318235 0.9343718 1.2462951 0.739486 -2.7449641 1.8444695 8.7361355 -12.815122 -4.531526 -4.2194543 -8.872593 -5.1091366 2.6137078 -4.249425 2.0708034 1.1928579 1.8956319 6.2335987 6.3495646 -2.9669998 0.4941603 0.38856658 0.60045636 0.103454515 -0.9149991 -10.294097 -1.0129048 -6.460027 -6.935334 0.20807464 -5.806364 -2.6431966 2.8434682 2.6354434 -7.2880344 -2.0761032 7.982332 8.309506 3.726015 1.7213943 -4.040755 4.6260734 5.5902114 -6.347063 0.7566047 -5.171886 -5.814545 -1.573379 -10.107126 0.3401901 -10.670174 -2.5866795 1.7321202 -0.72567844 5.5039935 3.751091 3.8706098 -6.0078826 -4.3094125 11.639675 10.539674 -6.853713 1.0715287 8.133217 -4.040714 -7.8441844 -17.095522 -5.668373 -10.602745 7.417136 4.43432 -6.4383426 -7.936435 1.2629201 10.853124 4.4146214 3.4457414 -1.4317203 17.026731 -1.373372 -1.5185436 -9.777687 5.113223 0.6913886 1.0612139 7.8257065 |
440,516 | (S)-NADHX is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate base of a (S)-NADHX(1+). It is a conjugate acid of a (S)-NADHX(1-). | 4.5165825 19.26979 0.7316806 -1.1546793 5.650267 -26.603657 -5.3788095 10.979141 13.982764 9.265259 6.6904874 -15.829336 -7.0343866 15.722054 5.9755745 -4.20787 7.726683 -4.508323 -32.50365 14.668637 -12.144123 -14.310658 -21.203844 -6.009844 -13.735481 2.3580394 -2.8888447 12.402046 -0.46366602 -12.210255 2.8655486 3.2131484 5.515401 9.177549 21.531479 -1.1296726 0.54058117 12.256058 4.053177 -4.5790215 -15.076681 6.8994145 -2.3070922 -3.912147 -11.656259 -0.21018277 4.022081 1.6393229 -1.4376198 11.6898365 14.721135 -6.0967116 8.731218 6.306609 15.047614 -3.451369 -4.405102 -1.0125675 -9.942912 -8.097816 4.305878 -8.396387 5.2653666 8.808556 -8.819248 1.3655772 3.2722135 4.9490447 1.6687561 0.15159929 2.1031303 4.7147655 -15.297344 4.766587 0.61703765 -1.0921358 -16.205967 14.440333 3.2465851 7.4581795 -6.2330666 -10.090182 -1.7421886 7.503043 0.4407812 -1.9837133 14.707798 3.088853 11.6379175 -11.353336 -3.6114755 -4.2557564 3.1315176 -0.008799344 -6.4199862 -2.0794559 10.582223 -2.4806924 1.3101017 -3.327076 8.609755 1.4655244 -17.70213 0.77519554 8.857589 -0.76049614 6.0585966 -1.7818134 2.3689692 13.381866 -10.123828 1.5969685 -0.84433615 -3.3333826 21.21653 -7.2730913 -0.8901394 1.4007751 17.401552 10.54598 13.829202 -1.2484794 -24.650541 -0.2158761 10.412989 -19.555904 27.076788 11.559706 -6.9013476 15.376822 5.9755254 5.837715 -17.615799 18.193727 30.705147 3.9528143 11.055203 -0.22525123 20.10736 18.693155 0.0977689 -3.573823 5.3283224 9.525997 23.93089 -9.511499 -8.05202 25.355331 -20.636414 3.6335764 16.21978 1.7620394 -22.950912 0.45522425 -3.677587 6.298673 22.449736 16.02656 18.857199 -9.070434 -13.576206 -1.3348992 -20.48663 -4.624778 4.328845 -13.163245 35.814613 8.084045 -9.710245 -4.4428163 6.0430794 4.843628 15.829104 -7.254758 0.8050204 -2.325915 12.550573 5.732349 5.094883 5.153 -6.1680503 0.3769422 -6.4108434 -6.6413307 11.504612 -4.7581935 1.8871193 -8.25894 0.15869232 -6.3460913 16.982351 4.953346 2.9474008 0.1521888 -6.069074 8.377767 0.3752549 -6.009307 -2.5620403 -0.07964815 -1.1112366 -8.292581 9.357643 15.714467 8.127149 4.853999 1.7343838 -6.478053 8.299925 13.769478 4.8218884 3.4109674 -4.7754097 6.1241446 -2.5232568 12.654086 1.7468985 6.5916243 6.766565 -5.3760185 -1.9857637 -17.577265 -6.049869 5.9968705 -8.076437 -12.650611 -7.971761 -6.0823827 5.3161635 -4.145268 -0.2752185 6.96439 1.1789715 0.7247527 -3.9416711 2.6347032 15.39485 -1.894525 -5.521841 -7.3508735 -0.6404995 -8.31975 -7.604432 -0.17752711 8.024805 -2.525453 2.0057526 -6.509413 -1.0844742 -5.715827 8.906255 7.5001993 2.6566453 3.5279846 4.0021687 15.644893 -1.2721364 -21.83179 -7.0290914 -2.2073784 -8.71367 -5.888328 -1.4307442 1.8668842 0.98424476 -5.79894 4.9484887 4.873296 3.7900872 0.5807091 0.13148323 6.3630214 7.8013663 -3.2329626 20.967554 7.7888713 2.4148507 -11.328203 -0.3239824 4.427953 3.867504 -10.129458 -3.1346488 -1.377736 6.559178 -16.201708 -3.820903 -9.426955 7.6170917 -4.541989 5.312864 -6.214368 16.070353 -5.068119 4.1797776 -14.49631 -3.5090067 1.2957072 3.30679 7.885072 |
20,843,361 | Pentylglucosinolate is an alkylglucosinolate that is the conjugate base of pentylglucosinolic acid. It is a conjugate base of a pentylglucosinolic acid. | -1.8258669 2.800797 1.636734 -0.4791787 1.0787752 -12.073338 -0.8712201 0.7761595 3.2301943 5.4941697 2.6534226 -7.4106593 -3.4973805 4.612726 4.5851927 -4.2541194 1.3513575 -4.0264935 -16.748285 6.974055 -6.277807 -7.460894 -5.150951 -6.9969883 -4.1143208 1.9371827 0.7466925 5.550257 -5.5136094 -5.803707 -2.5565174 -2.5561504 0.4147912 8.129475 8.787391 2.481704 -5.947715 8.994047 0.61234653 1.6827712 -5.1844597 -0.8810446 0.44351602 4.937357 -5.930535 -0.39175737 2.6563766 1.7076709 -2.44105 12.279962 5.71095 0.5572021 8.469707 3.813878 7.662284 -0.014868371 -4.401055 3.5199199 -1.8556795 -2.6231568 2.486014 -8.070116 0.37392563 5.5833426 -3.7323005 0.4491106 1.0466466 1.2201779 -0.50903326 -2.5919445 2.263503 0.7677399 -5.364657 1.8340482 -1.9224374 -4.7098246 -10.52711 7.5232387 0.9796493 3.5810215 -3.6800802 -4.7119775 -2.6040862 4.7518654 1.0172219 -0.7450665 2.934031 3.4777129 6.56299 -1.8006366 0.27471864 1.752349 -1.0818639 2.874473 0.6717647 -2.2489407 7.4959717 -0.36995614 0.9702109 0.9855263 1.5174348 3.1216156 -8.791695 1.3306743 3.1685936 2.6306195 -0.012719974 0.42238146 2.3647869 4.6356087 -8.686112 3.9798746 -0.4574509 -3.0137944 5.5302515 -2.877329 -0.7939446 3.0465884 5.2533293 8.493226 8.695288 1.4011168 -7.4490604 -5.0619817 5.199162 -10.937383 10.608999 4.797393 -3.8709593 6.751901 3.8879108 -0.4771735 -4.7196245 9.380594 8.995334 -0.2110117 4.773719 -2.222424 9.360273 6.4310613 -7.868339 1.1772252 1.9267416 2.5747433 17.050508 -4.105568 -5.864179 9.701846 -7.54505 1.8945681 5.790647 -0.882709 -4.6016707 0.8883277 0.021585964 4.0243607 8.187379 5.7862277 12.385215 -1.7723103 -11.791616 1.5198784 -6.7998157 0.014522796 4.962609 -2.5613327 14.958281 5.6233845 -6.382378 0.81439996 6.181089 8.525177 4.1913047 -0.30008048 -2.4339 2.132082 11.949543 9.741673 -3.4274528 -5.231839 -3.5187316 4.680623 -4.841747 -0.09863345 2.6590614 0.86057514 0.29649916 -3.8096144 4.057533 1.9495293 5.693276 7.4337826 1.5817465 3.7677097 -2.1647098 2.7614326 1.9569564 2.8765886 2.150236 -0.40774912 -2.790832 -5.7525597 6.061733 8.495848 3.1105433 -1.0431615 -1.4740858 -0.5343728 2.3182254 5.283795 -2.6309838 -0.23156928 -2.5047975 -2.61826 -0.986646 5.2772026 -3.2032728 -0.37569183 2.9056814 -5.2712264 -3.9614978 -0.38462812 -2.1034217 5.839606 -7.979221 -5.0337467 -4.1007385 1.8848588 1.5283574 3.3207417 2.140529 3.8261633 0.69888145 0.9138116 -1.6864159 0.44727728 8.406522 -0.58742625 -8.630505 -3.2541194 -0.06604834 -4.5329266 1.4257433 -2.022894 3.200422 2.409291 5.2185555 -6.6225514 -2.843355 1.301477 2.307539 3.650184 -1.870832 2.4583638 2.0319226 3.0936148 2.3574836 -9.797391 -4.8095965 -0.44885433 -0.71225184 -5.3683376 -0.5347773 -2.2608604 0.8758478 -3.423357 3.7615893 3.345643 7.126278 2.2347357 -1.0608041 -3.165873 1.6228008 7.665309 9.793265 6.130688 0.98261786 -3.5507562 6.1268716 -1.3767822 -4.2074776 -3.1717494 -2.8060725 1.1236731 11.164733 -5.2479844 1.3424859 -2.4968803 10.147876 5.422043 8.774179 -2.6539078 11.189928 -1.4669937 2.7837875 -8.051201 -0.017303482 0.059838355 7.955848 3.0129569 |
132,282,474 | Oscr#3(1-) is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#3. The conjugate base of oscr#3 and the major species at pH 7.3. It is a conjugate base of an oscr#3. | 2.5451932 3.6125813 2.2159257 -3.8890102 -1.0321108 -7.607652 -1.8969346 1.9610512 1.1032599 3.998306 3.867333 -2.926873 -1.7064192 2.3925767 1.1873667 -0.98424375 3.248913 0.20186687 -11.984353 4.078014 -4.3792367 -8.262096 -3.8617623 -7.176841 -5.7027984 3.6959481 1.7214625 8.782705 -1.9123961 -4.345965 0.016064882 -2.965022 0.11651963 5.0702333 10.865527 2.7235272 -2.3458364 8.525269 -1.6555265 2.4994004 -4.6965733 -2.2280972 0.7781599 -0.36249587 -3.3601131 0.5007801 -0.32537192 1.0750109 -0.7380502 7.29161 5.815143 -0.9673902 5.4379873 1.367869 5.680263 -1.5503467 -1.2734456 3.2242343 -0.88608664 -1.1741632 0.7750773 -4.4797106 -0.5612385 7.5095077 0.3234256 -0.7053554 1.5801461 1.3561585 2.828785 -5.836144 1.369687 1.6904364 -6.5636787 3.0135536 -1.2006763 -2.0795655 -7.569029 6.8484616 1.3616712 2.777367 -7.302291 -3.7444413 -0.5085337 3.66188 2.8101683 -2.2003546 1.1879836 0.8537271 7.018256 -3.6781452 0.06950031 2.345417 2.8325472 0.15490755 -2.1273715 -1.5196805 2.549762 -1.0276895 1.5044525 0.3511815 5.441233 -0.15585293 -5.4869475 -1.7093197 0.54919815 4.418868 -1.2051206 -2.0230737 1.5402361 5.9731874 -4.841955 2.2912872 -2.4613917 -1.4289454 6.6180997 -3.5581446 -2.5043087 3.4301813 6.0863595 5.6111407 8.05485 0.8760866 -4.113685 -2.1943324 4.112921 -14.04132 8.506958 6.5475893 -5.527884 5.135642 3.6377552 -3.0219233 -7.9445734 6.8841176 9.1376505 1.246305 4.231041 -0.07814251 9.488711 5.999222 -3.9355614 0.65997565 0.16736534 3.5233786 9.6091585 -8.337055 -5.0525618 10.420087 -6.7034006 0.69197065 2.626449 2.044931 -5.323107 0.64371455 -1.8157865 2.8781002 7.2204986 6.6130667 11.209541 -3.1706445 -11.15028 2.1198316 -3.924948 -2.9530437 3.7721245 -1.2843617 9.740976 8.054159 -6.262675 2.3426967 4.0248485 7.772775 1.0535889 0.30321568 -1.7281251 -0.538392 8.986651 5.926166 -4.0688734 -4.293089 -1.1533062 0.7973464 -6.4782705 0.62707573 2.7045074 -0.18060663 -1.8144871 -2.2086005 1.9066885 3.2031748 4.2254224 8.036798 0.6884816 0.61399674 0.21799687 4.0062566 2.7860832 2.2787075 3.2149217 2.1405168 -2.4945002 0.40164682 4.0173445 6.2633624 2.3739328 -3.450458 -0.17212331 -0.96272725 0.05438044 2.1797986 -1.1112527 -1.0819513 -1.0450783 -5.736099 0.14687479 1.800077 -1.7449464 -2.5761034 2.8514457 -2.5326545 -0.9879749 2.899944 -3.3435009 4.5693727 -8.382714 -1.516483 -5.1561704 0.799502 -0.5131186 2.7446337 1.1823647 1.8357636 -0.41647655 -1.2917117 -0.9230147 -0.32951522 8.168307 -1.3950428 -6.287 -3.5625792 -1.2524536 -1.7663327 -0.39685547 -1.1472757 4.1882577 2.2275376 0.8762992 -0.9985186 -2.0585468 1.5413018 4.6944966 1.2516816 -2.1311443 2.9311264 2.374908 1.0304549 4.510604 -7.8007855 -3.97114 -1.4083006 -2.1982744 -3.6688132 -1.0444844 -2.2254891 1.7758188 -0.68567145 3.4235418 -1.3607047 5.9130783 -1.8114423 -2.3796287 -0.98901343 2.1766028 1.2231847 4.4360847 8.019045 -0.54783547 -3.8223255 2.7638245 -0.27004987 -3.0510871 -0.70210487 -0.88205993 -0.93994445 4.28076 -1.9536045 -1.675061 -2.9796586 6.3343906 3.602535 3.4963708 -1.443154 7.7916493 -1.0953255 1.9270686 -7.1661286 1.0302919 -1.0573429 3.6311884 3.8555279 |
15,719,509 | Heme o is a heme. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor. | 3.9357607 15.44905 -10.65642 -17.611532 -9.985158 -4.4068856 -17.330338 9.0216465 -6.761607 11.141381 14.608164 -22.751383 10.06601 33.66183 9.9233465 -15.439812 15.749889 -0.7237042 -26.238722 1.3068511 -4.6873064 -11.037633 -2.9527116 -22.170881 -11.107062 3.6414826 1.1393076 26.512821 -11.435543 -10.03246 -5.3871403 4.907169 6.911882 14.525982 10.068898 13.170687 0.58734477 13.096043 1.0076098 0.6370493 5.1271048 -6.6991014 -2.3746517 -19.827568 -9.7985115 -3.3754952 8.731499 -8.320613 0.53996664 13.366683 13.942506 -3.4323816 13.861444 21.849287 9.37316 5.160489 -2.2504332 -8.154477 -4.1634912 -3.735367 6.3402133 -13.741999 -6.6338887 17.095596 -6.6607604 -0.17231044 2.7302704 6.133352 4.7069545 1.1955751 13.759173 6.4351664 -21.804249 -2.7032907 -7.7775826 -0.77070856 -13.150049 15.007293 21.69429 10.255409 -1.6468225 -8.085926 3.2477844 8.844645 4.0900197 0.38804865 -1.1671107 -0.46764264 15.004636 -11.504382 -13.789095 -1.6399403 12.395934 -3.3346834 0.043952093 5.4446898 7.303983 3.1183965 -2.459257 5.9023643 5.49179 -22.357391 -20.087406 -11.776464 -4.725342 6.854611 3.3732169 -4.9398403 8.986691 3.6244814 -8.494028 2.9218426 -23.59715 -9.707993 1.1130499 -10.006207 -0.17454177 -0.09614268 8.459088 24.120596 20.351019 -3.5545335 -1.6420612 -2.5583699 10.473323 -24.411224 21.235985 9.723377 -9.044894 11.969744 14.84044 -11.165512 -20.016336 -2.2859414 25.859308 4.741341 -1.0014873 3.0141327 30.389345 17.088825 -19.337643 -4.6347113 -8.864371 15.675338 13.737866 -32.729668 -7.657566 3.9395723 -26.61315 7.489036 1.5119517 -7.9121966 -43.412865 9.747213 -1.7798896 -3.9065695 11.276138 20.72829 17.972015 -19.064983 -13.371871 9.513151 -4.4302073 -16.297007 11.197296 -1.6488144 8.423583 15.127567 1.1445236 3.9144974 -0.33504546 7.348524 6.3912034 -0.16570108 -1.1717973 -7.853412 21.674217 11.361149 -5.7221637 0.08744548 10.973028 -3.4682963 -14.929326 -8.097571 18.306065 -3.2222092 -23.540194 11.002238 6.918037 6.752973 20.586363 16.496908 0.24308912 -9.742501 -3.6419742 -0.1088478 7.591316 -7.2541056 6.5599594 -1.4091434 -3.3015158 -7.6245403 7.8958964 8.585669 -10.918188 -3.816182 -2.6130347 -10.624475 14.80072 3.0503871 -5.4353046 23.875103 10.299371 -4.1050315 16.557108 -0.6711151 2.0563273 3.9427183 8.503766 -2.6420708 2.5073004 -7.1658964 -17.05605 5.7483587 -27.497292 3.7389886 12.120911 -9.775463 4.415518 -6.884914 4.3577127 14.22658 3.1033905 -25.497105 8.339798 3.1237085 12.050932 -2.5015311 2.9862056 -6.6211586 3.9558086 -3.3991115 -7.178138 -5.6518636 -2.7463117 -2.8313293 6.4414964 2.5391228 -6.174543 6.901058 9.132879 8.168443 4.203981 5.225316 -2.8635395 -1.1066264 19.780497 -9.609033 -2.2800303 -19.493526 0.941711 -17.706936 -14.008404 8.443917 -11.660025 16.945045 6.0799203 1.2588573 1.090604 1.8500862 -8.243108 3.6602361 15.022866 16.870205 9.099085 -1.6841322 4.739445 12.030461 5.0249157 -8.589193 -24.664085 1.7585173 -10.684344 3.2253587 12.588927 -4.1816177 1.3492218 -3.9560323 19.4154 -2.1461754 8.76661 5.6360598 16.821136 -5.6829405 2.2789545 -14.466066 7.5144053 10.572244 2.8815076 8.2595215 |
5,282,448 | Fondaparinux is a synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate. It has a role as an anticoagulant. It is an amino sugar, an oligosaccharide sulfate and a pentasaccharide derivative. It derives from a normethylfondaparinux. It is a conjugate acid of a fondaparinux(10-). | -10.181142 15.326521 -0.1928851 3.4521263 5.0100102 -67.795616 4.352725 4.6468873 28.354675 12.2117815 12.586944 -18.785543 -27.108076 19.137562 26.857 -18.94243 3.7510397 -19.96087 -65.45169 36.63565 -33.14063 -35.076225 -21.165417 -16.528725 -19.4342 -0.3818503 2.6233 19.533546 -14.42156 -9.406014 -5.4914837 -0.10491225 4.318127 36.83982 33.939915 11.629839 -16.274412 31.908482 1.2126868 -6.773167 -22.86002 13.352589 3.126155 12.232282 -16.933989 -3.0623853 10.241796 2.4138052 -10.275699 56.86657 16.033194 6.2607827 33.469833 16.490423 27.728556 16.380817 -24.563156 26.361423 -15.043719 -12.471128 20.518026 -17.000565 -0.61200106 11.956122 -30.92517 2.53708 14.395225 12.407639 8.746006 -11.294545 9.80064 0.32877934 -18.444244 8.377781 -5.1496725 -26.747967 -51.498463 39.982086 13.607629 25.742277 -12.684977 -24.502678 -13.303273 15.892407 10.936333 -12.158478 -2.1672156 13.300409 25.114668 -5.4424233 -1.9794701 -5.3372226 -14.359438 15.888469 -4.127934 -9.407176 39.139248 -8.553069 -1.1390154 -0.4306423 1.6484128 1.5121462 -41.944416 6.774852 22.696693 9.141962 -13.914916 -11.353552 7.5417266 11.492266 -44.88957 15.027216 13.365708 -9.522841 30.635414 -15.260318 -4.225919 19.102015 17.369228 37.378548 32.411846 8.877106 -33.384228 -29.88212 28.883413 -42.34061 51.401276 9.271825 -28.2457 22.650776 5.095945 1.32123 -22.218006 45.66968 45.6523 7.4373965 27.425322 -15.711812 32.824562 33.248154 -26.308897 -5.5838604 6.1942935 4.689631 65.20824 -15.358768 -26.926233 41.85795 -21.79857 -0.4189164 29.757483 -6.206222 -0.64383686 -5.056018 -0.15735015 19.811874 43.601017 13.076491 43.876183 -5.92891 -40.228477 2.084369 -30.709648 13.9068775 13.319305 -12.138266 67.603386 15.212765 -37.303352 -9.886953 32.550823 28.078442 26.08949 -3.6737046 -9.176902 8.367284 43.24385 40.859898 -8.812828 -7.529187 -24.072025 26.614521 -28.30154 3.0441022 8.8595705 6.73497 6.4831285 -14.864983 15.73383 0.13085641 23.574728 21.718906 21.42086 24.44553 1.2464588 2.009804 22.0155 3.448319 -0.54068834 -0.9732129 -11.526237 -24.497742 30.199251 43.61979 16.48507 9.601284 -5.0466146 8.104145 4.416256 31.815832 -8.34272 -7.1828504 -21.870222 -6.265568 -0.26966247 19.16241 -2.7755969 -10.997313 0.1976521 -16.197445 -18.32118 -5.143766 -16.079937 24.149334 -6.805295 -34.607616 -20.324999 21.73083 16.08348 17.041796 0.060843095 25.197742 6.109147 8.864103 -4.5066895 5.363886 32.543472 -0.104284376 -44.82679 -17.894308 -5.978004 -7.142594 -4.8065157 -0.13641787 7.452004 5.980676 22.62087 -27.902943 -13.5248375 -11.118638 5.376926 14.81999 -7.9657555 14.1053095 -0.38257056 17.789444 3.5870059 -37.565037 -10.599564 8.216144 -10.660677 -16.377932 14.156626 3.0800707 2.0603564 -24.580725 13.826352 19.19693 17.996384 6.3126373 4.0498037 -5.696399 3.0412037 19.690237 46.55147 24.427185 -2.8068478 -21.475683 28.086052 5.619996 -11.567163 -10.493923 2.2871873 17.355682 42.145386 -33.986687 1.7608253 -10.678257 42.166668 10.660506 32.293694 -30.749004 49.042706 -10.140214 3.307691 -34.675526 -12.325779 -12.484457 33.847794 11.401779 |
16,736,465 | Alvaradoin K is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It derives from a 3-methylbut-2-enoic acid. | -2.2429502 6.5378356 -2.7766283 -3.2889175 -2.0177753 -13.73171 -4.1975045 1.267945 3.8667197 4.1073165 7.866252 -9.505807 -0.9536262 13.10258 7.9497094 -0.82621735 7.2293563 -3.1439147 -19.774664 6.471118 -2.6939492 -11.217284 -3.2589579 -8.340556 -2.871777 0.15783885 2.2661653 13.243014 -0.8998311 -5.6887712 0.53065604 -1.7225024 4.703014 7.7463403 8.305142 3.0900664 -0.6466379 6.0320463 2.618252 -1.9581184 -4.9057055 3.9656217 -0.36318648 -7.591057 -0.115901574 -3.7426908 6.320948 -2.1324937 1.257372 13.555192 10.083954 -3.0964088 6.094072 4.58151 5.5098605 2.581404 -7.441015 -0.218491 -3.7549763 -2.170251 -0.5083704 -3.3986826 -2.5740967 6.2938776 -6.553721 0.8087568 3.1376364 5.522751 -1.9032385 0.94627976 4.7488604 3.042128 -6.803026 1.654062 -1.7222633 -6.6064577 -14.657099 12.691916 8.75757 8.222828 -3.165926 -5.837684 -1.7972219 2.4621546 1.7129056 -3.5032485 2.0347452 -4.578074 10.4742565 -3.932369 -2.3092542 -5.4977026 -0.4175242 3.2930574 -0.5305854 -0.5371394 7.0616617 1.6809102 -4.935966 -3.192819 4.5343823 -8.681519 -12.925371 -1.7122861 8.508272 2.4821196 -1.8086051 -3.9947798 2.5823045 0.2086876 -5.3192816 -0.58002543 -2.2766414 -3.8551443 10.721723 -8.392583 0.4391383 3.1913497 6.738658 9.684096 6.5772753 1.1804953 -6.1691995 -4.6242085 9.304301 -14.717454 12.809558 7.330243 -8.297068 5.910136 2.9194992 3.507697 -13.847059 5.944174 17.776299 7.3422284 -0.13306049 -3.7262614 10.9537945 14.341646 -6.5584774 -1.5379914 -1.8046582 5.552927 16.512398 -11.356153 -5.2791314 4.6208653 -11.755574 2.2702703 9.131472 -2.3769045 -19.016344 5.218247 -0.11005476 2.5304193 12.838163 4.790717 6.7992134 -10.929719 -11.487541 2.8605971 -4.1252456 -3.9469433 6.449725 -3.5164208 19.759659 9.598367 -8.9703665 -5.276865 1.6862268 6.8104377 8.138544 0.3307391 -1.5336652 -2.4344692 8.646014 7.9602923 -4.743204 3.1222053 0.23797378 -0.4916745 -13.904051 -3.8514497 2.8133922 -3.8586445 -6.840166 0.35969076 0.4059918 -0.3068859 6.5316515 3.6469176 3.2247167 1.6715086 -4.7040043 1.1257751 6.8267345 -2.5207105 0.6800081 1.6073678 2.6715777 -8.087175 3.8300707 8.589207 1.0607377 -0.8251586 -0.14686146 -3.2096748 6.374681 5.0454025 -0.081735454 6.6256456 -1.7058924 -2.6191516 2.0392313 4.487988 -0.73389876 3.0312274 2.5344782 -5.426163 1.833582 -6.9484434 -6.503189 3.5090976 -8.223585 -4.515154 1.7553635 -0.5853519 3.345774 -3.0340803 7.526661 11.21356 2.6233602 -2.3431933 -3.8269439 1.0375988 0.8343256 -1.3432422 -5.777149 -6.732279 -2.4609878 -5.175071 -6.0971956 0.15456802 2.9914322 -2.2676392 3.220066 -2.7443862 -4.479401 -1.3593483 3.574445 8.361529 -0.9829055 3.4781015 0.33858192 2.860096 3.0573483 -10.265399 -1.3278357 -2.2970471 -3.9271896 -8.798847 -5.1151876 2.146758 -6.979231 1.2503643 3.2940347 3.3879073 4.2864895 3.7211142 2.242131 -3.635715 1.4641057 11.631054 12.658736 1.5313996 3.5390236 3.8954942 4.5411577 0.7621876 -12.412317 -5.654503 -4.636656 5.9807844 8.879447 -8.549097 0.87167394 -2.8747597 10.82858 3.5121627 2.6376767 -0.8689143 13.511649 -0.98177266 1.9545045 -12.077256 4.167965 -3.4510834 4.7384443 6.529938 |
50,906,078 | 6-C-[2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosylluteolin is a flavone C-glycoside that is luteolin substituted by a 2-O-alpha-L-rhamnopyranosyl-(1''->2')]-beta-D-xylopyranosyl residue at positon 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a disaccharide derivative, a flavone C-glycoside and a tetrahydroxyflavone. It derives from a luteolin. | -3.5658174 6.5375276 -1.043808 -3.3642924 -0.39965242 -19.4127 -4.7086997 2.233448 8.415581 4.0350366 6.8877735 -11.577627 -6.6388497 19.05823 11.458789 0.9647344 11.214851 -4.6189594 -28.201624 11.808694 -8.130352 -16.30367 -5.2726827 -7.953038 -3.4839227 1.3127569 -0.5863812 12.998079 -1.07545 -4.6020985 2.174171 -2.0816717 7.616701 10.201584 13.134047 2.5689204 -1.9006913 7.3712764 1.2744629 -3.2842937 -9.936685 2.834839 -2.6827617 -6.907612 1.7661808 -2.6784754 9.378984 -1.212666 1.6851603 22.611494 10.67892 -2.9293137 9.08393 3.6340835 7.581655 4.3847075 -11.11255 2.553111 -5.756401 -1.5798753 -0.73115385 -8.900831 -2.1019723 5.445144 -3.7014258 -2.8946311 4.5391583 7.4590697 -2.0920603 -0.9300272 4.22006 -0.28920257 -6.6779323 4.0617175 -1.6304904 -9.782981 -18.265978 19.653078 9.340828 8.787567 -5.327432 -9.621235 -2.10822 1.5450472 3.8191347 -3.2479258 4.497199 -2.671446 15.075491 -7.5082645 -1.6084915 -8.686883 -1.8030624 0.19692937 0.07489298 -0.81116915 5.997559 2.4859028 -4.288595 -3.1438584 6.2512846 -10.271656 -16.350513 -2.1383429 15.037705 4.5856776 -1.9388826 -3.0357587 2.9524703 -0.6901622 -10.694659 2.8251739 1.9975085 -0.9394177 18.859308 -11.413326 -2.2473009 0.5289197 10.732325 12.178324 10.413773 2.7201436 -12.510473 -6.8915696 11.862467 -18.713358 14.143612 10.850995 -15.9012375 6.3816433 0.61047524 4.1484246 -15.96748 8.295307 24.803282 9.797129 1.7908496 -7.052619 11.88398 17.556103 -7.408847 -3.411841 0.45273206 7.9361753 22.13397 -8.600462 -6.08638 10.03937 -15.35404 0.6723432 14.550706 -0.69045156 -20.659832 5.2645335 -5.851138 6.085038 18.41925 6.5474963 9.019055 -12.188949 -13.699846 2.0195467 -5.2457676 -3.8726158 12.691219 -5.0195365 29.251741 9.789579 -8.639351 -7.1709647 4.5012693 10.644979 11.018459 -4.1542616 -0.4695757 0.3042701 10.250162 7.0784006 -5.9235334 5.350259 -3.2878292 -2.5029936 -17.599697 -3.906574 3.9035745 -5.5604744 -2.4200296 -1.9887938 1.5826638 1.0178839 9.191613 2.8672113 2.264561 5.2518353 -7.7513623 3.9396524 4.9101157 -1.7836354 -1.070584 -1.3057877 3.287467 -9.07302 5.631832 12.101652 1.8955892 -1.0955079 -2.697488 -2.2803538 4.8613534 6.755733 -0.554699 4.804954 -5.3645306 -2.7560368 -0.14258908 7.032398 0.006458901 5.9674425 -0.35778475 -8.934044 1.212499 -11.679087 -5.3402762 3.1153848 -7.7420034 -8.648772 1.8519837 -2.467767 5.3338375 -5.343585 6.5320225 10.17568 5.5367866 0.7778683 -7.281066 -0.1510945 4.0469627 1.9403207 -8.197753 -7.68531 -2.204224 -9.7309065 -8.819121 -0.031032138 9.070811 -0.07986836 4.6247416 -4.2328825 -3.797842 -1.419136 3.9836817 8.898458 -0.6876254 6.7464776 0.28414065 5.161904 3.793928 -16.516184 -2.392034 -3.0216663 -5.5483303 -7.8148623 -4.0978603 4.740782 -8.00055 -1.7789664 3.347598 3.1382709 7.144694 6.8353214 5.776668 -3.9305484 -0.81043965 11.799253 18.967234 6.23141 5.101563 1.7177428 5.865287 2.8494494 -9.507903 -9.664265 -3.4184287 7.6550007 11.277431 -11.792461 -2.603568 -4.570661 15.522736 4.992274 0.66888154 -4.0854445 18.527033 -2.9245193 4.409531 -13.919621 2.509296 -7.2997694 6.7429686 5.4974804 |
59,040,790 | Oleoylcholine is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. It derives from an oleic acid. | 2.7230568 3.097692 1.4796631 -6.3405747 3.9293094 -3.6835506 -3.1904516 4.308161 -6.256248 4.5552344 7.0494456 -7.6166472 2.9942555 1.4401249 -0.58320796 -5.130376 -0.88179326 5.5175104 -11.957276 -0.41424984 -2.5705779 -4.5918326 0.25380218 -10.438197 -4.365349 7.6576242 -0.27432433 11.022591 -5.512455 -7.2778788 0.3735687 -5.925654 -1.6104752 4.746104 8.324428 6.9017076 -4.2733083 15.436793 -1.066007 7.0484133 -1.6764191 -8.2660055 -2.25497 -2.2251945 -10.94954 1.7773 -0.044231012 1.6064714 -0.22582899 4.132883 7.3608 1.75992 7.6109324 3.0472624 5.214173 -7.7107882 0.9789523 -1.1802075 0.27230167 -4.4864225 -0.9903879 -10.370435 1.2419865 11.848892 4.939565 2.3207855 -0.39676028 -2.0338483 4.529563 -5.034387 0.07856083 -1.2144805 -5.0962753 5.965723 -0.5443196 2.3039057 -4.3805757 6.3532805 2.4004092 3.276199 -5.9228816 0.012684196 0.38718146 7.619974 1.4370697 -0.3957087 3.2721944 2.6842074 12.717376 -5.609964 0.46471637 5.8305616 7.9671316 -2.0492787 -0.9794039 -0.20918164 2.965982 0.5178327 5.652266 7.073214 4.503558 3.4601095 -3.1819654 -0.29862678 -11.131454 5.599317 1.1931586 -2.1590755 5.5584784 10.628378 -6.489922 4.3724465 -11.114571 -2.626216 2.3599331 3.906813 -1.9512001 5.4071364 5.140519 9.307117 12.7578945 1.7809324 -3.9960778 0.42845595 3.8966026 -21.027458 9.413488 13.072351 0.16155836 9.051158 11.281218 -8.84669 -4.1679907 3.443689 6.567075 -0.14003761 4.513874 2.4938571 14.191655 1.4398093 -7.4746213 3.196171 1.1276561 4.062769 11.633831 -15.461745 -3.6583543 10.710901 -9.402847 0.6317438 2.733447 -0.9002031 -10.487545 3.1344283 -5.7764206 4.882818 3.4914532 10.145888 16.626188 -1.5496279 -10.058123 6.037992 -5.6888847 -7.8573313 9.460387 0.3261092 3.6991618 12.102988 -3.7073696 8.462224 6.9355273 11.02146 -0.7445068 3.8938098 -1.299517 0.3474912 16.302734 4.389243 -12.378656 -11.805023 1.9826461 2.3863378 -5.502645 -3.332545 8.131262 4.365918 -5.9829683 2.050741 3.1064444 8.230327 5.015102 14.296071 -2.0671835 -1.9561211 1.1051403 0.95955217 1.3468716 7.7649274 5.7504706 2.862741 -5.9135914 -0.7488219 2.39165 1.0866802 3.3163319 -5.950646 0.7956859 -0.9896158 1.7410387 0.8705662 -5.671388 0.09386927 4.7259192 -9.623132 0.07432787 -0.6659136 -4.7026563 -0.8312754 9.160156 -3.5074332 -2.9269705 8.058746 -6.211774 3.3861594 -17.395887 1.0624367 -6.0962887 -0.31768405 -3.696876 5.9267054 3.9245744 2.8995705 -4.316619 -6.339003 2.6569774 1.4706702 11.22029 -1.0731839 -6.450347 -0.98508495 -2.3032522 -1.4630754 3.85956 -2.719684 2.1681852 3.4272437 1.4196625 -0.6658882 -3.5046675 8.279294 4.6631484 1.9934479 0.14802288 1.7860811 1.7779212 -3.40881 6.7900825 -5.8939734 -6.7419453 -6.142588 3.5664117 -6.2350545 -2.5636864 -5.92627 7.811706 1.2116426 1.8325682 -6.787033 7.327119 -2.454124 -6.293091 -3.5367835 3.3399842 4.0383463 1.2036804 10.996852 -3.3626308 -2.7942145 6.859309 -6.1429243 -5.4218345 -0.12559153 -3.9126847 -1.1501406 7.577987 5.373645 3.6970835 -2.4561172 5.8854127 5.916639 8.757602 4.433543 6.088209 -1.2438538 5.910441 -6.993387 3.114131 3.1424506 3.9838905 4.977446 |
643,539 | Vedelianin is a stilbenoid derivative isolated from Macaranga alnifolia and Macaranga alnifolia and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a stilbenoid, an organic heterotricyclic compound, a member of resorcinols and a cyclic ether. | 1.5730951 4.5102286 -1.9826772 -5.904008 -4.3133674 -9.832855 -5.187532 1.6180007 1.4243281 5.8401685 13.787439 -11.042047 1.3357232 16.226093 10.335801 -0.48153228 13.157232 -2.0150166 -17.953035 4.3845267 -3.4530835 -14.2051115 -2.936315 -6.8991985 -3.3408086 0.2611648 3.0286994 17.586443 -2.52309 -5.3621483 1.4867314 -1.8033712 4.060509 6.5215554 8.906301 3.4347007 2.2435334 4.757453 -0.64472157 -4.8377557 -3.5030317 2.2661731 4.6200156 -11.585926 1.2144125 -1.0614549 7.0970283 -3.3839934 2.888046 9.690329 8.0849085 -4.454102 6.0699067 5.3251643 1.7371498 7.1608787 -9.559692 2.5419288 -1.6530095 -3.7477002 2.633325 -4.691859 -2.941949 10.379297 -3.074677 -3.6372147 4.317336 3.1147873 0.7764733 -1.8133011 2.806148 -0.3352304 -9.331288 -0.01773554 -0.53634274 -6.2572064 -9.754376 14.4645815 11.282477 7.721029 -0.0819184 -3.4027932 -2.5852594 3.515378 2.5126257 -3.6087842 -1.5862725 -6.8849053 12.704941 -4.507045 0.8123368 -6.137957 0.9109348 -0.918386 1.0844253 2.8236995 4.8498116 3.5376735 -7.9641647 -2.9277468 5.1429424 -12.284989 -10.835695 -0.79667765 6.424613 6.671947 -3.0046675 -6.824685 2.8308177 1.7274274 -7.401318 1.6921282 -2.1800776 -3.5388367 9.580774 -8.522696 -0.40984827 0.46874434 6.7002935 13.662785 7.9199452 1.3109474 -1.7708511 -2.1847675 12.259768 -15.996617 9.654364 7.5416203 -8.259333 7.379787 1.7934096 0.7367754 -14.923288 1.189469 16.900639 8.168562 -1.0665145 -2.8226213 12.537815 14.546558 -8.067268 -0.18988079 -1.4575796 5.703922 10.658426 -15.746023 -7.8356867 2.7611825 -10.833698 0.7160196 3.2017057 -3.2185776 -19.464651 5.817589 0.31870738 1.7846057 8.158934 5.2245502 7.020596 -10.8347845 -8.224049 2.7972515 -1.0276811 -6.6900954 3.581101 -0.35038584 13.929285 9.107211 -7.896597 -6.36808 1.5802573 10.817596 5.725392 0.22032139 -2.946612 -2.1900187 5.4384527 5.8020988 -5.2784047 4.2033186 1.0770539 -1.8149707 -15.107338 -4.725477 5.3452888 -2.5075705 -10.029213 1.952827 0.21963812 2.1025033 7.6048737 4.4402375 3.797326 -0.8373562 0.25368145 2.2806516 10.271282 -3.1585813 1.3365465 1.7570808 5.9268293 -4.533265 5.3400717 6.9627 -1.3609477 -0.5089623 2.6500747 -5.8004484 6.785612 2.530391 -2.6778448 7.353095 -1.3008069 -7.7822776 5.143133 1.2687832 1.5662466 1.5451168 0.99440515 -2.487512 4.559113 -6.4246993 -9.344443 1.6205671 -7.2005568 -4.098466 1.9815418 0.095472574 3.4233453 -1.6389583 6.914075 10.471355 3.916464 -4.4237294 -3.3313403 -0.39919773 -0.250677 -0.66614497 -5.5157714 -9.636439 -1.4952745 -2.8505785 -6.0700383 0.5558456 0.23939486 0.76848936 -0.21957572 2.360047 -4.5846944 -0.0027418286 2.1488233 7.922116 -0.04494513 2.741184 -1.5729917 1.0179623 5.968907 -7.628948 0.024136305 -4.8189716 -3.973143 -7.9900208 -8.655424 2.64985 -10.03024 1.6011776 4.8064556 2.210958 5.382421 1.9326701 3.2546852 -5.814901 -0.58449906 14.97077 8.317464 -0.14415185 3.425313 9.331638 2.5075574 -2.102395 -15.751396 -3.02908 -5.8182545 5.914893 7.2289305 -8.39068 -2.0703514 -0.09419134 12.949986 6.7288094 3.690425 -0.91229457 13.636183 1.8405552 -1.3966925 -12.285138 4.1907196 -3.1324522 5.258514 5.723672 |
10,077,008 | Curtisian B is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy groups at positions 3', 5' and 6', hydroxy groups at positions 4 and 4'' and a (3-phenylpropanoyl)oxy group at position 2'. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a 3-phenylpropionate ester, a member of phenols and a para-terphenyl. It derives from a hydride of a 1,4-diphenylbenzene. | -2.5144298 7.8366303 -2.4426947 -7.1063766 -0.7217549 -15.836675 -9.2123785 4.186245 -3.6292543 2.6983228 11.858309 -10.665715 2.04523 13.535547 8.618242 -3.7099435 5.760782 -0.5304176 -17.69543 7.426177 -4.2229757 -8.779574 -0.99313134 -11.432971 -0.005175082 -4.8256974 -0.544693 15.481151 -4.2704167 -7.3631763 -1.4890165 -4.126203 4.308413 5.6332273 1.6395411 8.2237 2.0702322 6.0119243 3.8874345 -0.74545366 -3.2878084 9.862824 2.1562672 -11.674905 -1.7933725 -5.364774 12.884823 -5.4993157 2.4368927 9.307247 13.486018 -0.38509804 5.475268 8.186429 0.21599312 -0.26034576 -7.036179 -8.662091 -8.448016 -2.0446692 -4.4346366 -1.502853 -2.3778667 5.4337687 -3.651462 4.6874485 1.2834063 -2.9275305 -0.5214885 7.451756 4.846546 5.639902 -6.607065 3.8624763 -5.2963543 -5.2599325 -14.707173 14.123313 11.9488 12.863137 -1.537263 -7.6083617 -0.29044685 0.25932992 0.3201507 -3.6686113 1.6769106 -4.0914536 16.096087 -3.7196128 -4.642995 -9.846212 0.4391422 3.3715906 1.6391255 1.4567496 6.210279 -0.6269989 -7.8493786 -2.1278737 1.7032403 -10.818713 -11.183296 -6.552174 2.0285602 4.141978 -2.6974144 -12.17194 4.5315375 4.0328193 -5.200887 -7.784589 -10.627349 -2.6481817 10.9732485 -6.7383223 7.1494956 3.1268673 2.817943 10.955399 3.5779476 -0.03308332 -5.1053405 -3.6586096 14.313965 -16.1843 10.491409 13.341789 -3.0616648 4.94142 10.5177765 2.5290484 -17.461985 5.5715537 15.104825 8.133967 -4.543748 -5.054931 9.861452 11.161189 -7.030431 -2.2476428 -5.9451942 8.303057 20.221012 -18.497452 -1.9862694 2.0982518 -12.312035 3.620779 14.153262 -7.0404105 -24.505114 3.7543185 -3.2975266 2.857614 8.6189 2.251254 6.814882 -14.471149 -11.103709 1.6988603 -4.6740203 -9.566486 10.8038025 -5.8287916 19.977905 13.580755 -9.933599 -3.5002294 3.5827515 5.658992 10.303999 2.763136 2.7624469 -6.907952 11.743678 4.6695075 -11.966815 -2.7229683 12.430825 -0.4476544 -14.550429 -2.5606315 4.80862 -0.3016016 -15.372891 7.3518066 -3.4095871 2.8477814 11.933936 1.4286617 2.6842093 -2.7594872 -7.6863403 -4.4456315 9.63086 1.9017605 -1.6502478 -1.2792392 -1.9832127 -15.497447 3.3827837 6.2423444 0.3709212 -1.2104989 0.94899166 0.5145912 10.795185 6.749658 -4.1401873 10.34847 1.8334866 -1.7054158 8.50855 4.9804006 -5.947667 4.667469 2.929922 -2.7364964 2.766292 -10.305738 -14.132706 -2.2430906 -14.963443 1.3283643 12.627039 -1.2839854 1.0986785 -3.3044906 7.753778 17.442432 1.0863028 -6.9425488 -3.9582455 3.1526475 -1.1621073 -1.6214023 -2.3466566 -2.9980495 0.29181162 -3.5728364 -4.182781 -1.5541537 0.42691112 -6.6218677 7.393066 1.1735893 -7.0382323 3.5107741 0.71553004 10.725757 4.8888426 -2.255986 -7.0756326 -2.0604162 6.029687 -7.9636464 1.4558868 -10.245556 0.18198822 -8.410516 -8.88509 3.4468174 -12.382363 1.09734 -5.0261993 1.871679 3.7662084 5.9058847 3.6811476 -4.6664653 3.3575861 19.794289 17.852703 -5.5345287 4.900455 5.49057 2.8678036 -1.6431261 -17.813988 -13.21634 -10.568962 10.67239 7.8224792 -6.645599 11.772116 -2.2003298 11.592632 1.7860837 8.3274 3.5839636 13.395727 -5.290182 3.7853045 -10.986079 2.4483929 -0.6823592 3.4332278 9.654895 |
21,903,181 | Diethanolammonium nitrate is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and diethanolamine. It has a role as a protic solvent. It is an ionic liquid and an organoammonium salt. It contains a nitrate. | 1.5098838 4.6409807 4.2008834 -3.0059006 0.77285856 -3.0838435 -3.206377 2.4517424 -1.1726556 4.464179 5.6481 -3.472603 -0.41653377 0.08395644 1.2393854 -1.787472 -1.7293546 -0.102786765 -3.1917152 2.25563 -4.663846 -4.1542926 -4.500337 -4.6964135 -3.250351 2.3889327 0.3986096 3.003518 -2.3994021 -2.704876 -0.96926016 -3.7110934 -0.08715418 0.88163406 3.0040116 2.2712848 -1.066134 4.89283 -1.1205864 2.2205904 -3.613069 -5.289411 0.10312416 1.215802 -0.5123326 2.9086428 2.959887 0.12008638 -2.3982332 2.2832701 3.4132223 -1.0973594 2.7314935 2.0010254 1.8473142 -1.9759499 1.6058077 1.4695313 -2.356462 -0.33369178 0.45514816 -1.0232126 1.4932381 0.30723894 2.575883 0.740179 1.4582927 -0.5989864 0.29153115 -0.6637672 1.0142713 -1.7148787 -0.3074706 1.3727475 -1.804899 -3.1903615 0.34888852 2.6750813 3.4756427 -0.9172474 -1.7854418 -3.3665473 -1.7842842 -0.070463315 1.0514538 -2.675337 0.068208106 2.023492 3.864418 2.5615602 0.42605054 0.6184525 0.9932401 -0.4747115 -1.1420252 0.8379027 2.037354 -1.3779155 -0.05271565 1.2160008 1.5012602 2.3167892 -3.2769291 -1.3220769 -2.5516908 0.27423075 0.84258044 0.40698382 4.0159163 0.7677254 -4.4837837 -0.86044437 -0.8007484 0.40981126 2.8444362 -1.1358352 -3.2308087 -0.9909485 0.40003732 3.279785 5.2715397 0.7428293 -4.3556805 -2.7530298 1.8391099 -3.4309444 3.7967718 2.507913 -1.014644 1.5193925 0.4340244 -3.4334111 -2.531332 3.1242425 1.1169785 2.1937222 2.5894284 -3.2088199 6.7175465 0.63277274 -1.2645042 0.90327084 0.9262951 2.8857832 4.36289 -3.410379 -1.0532258 6.4429674 -1.5667459 1.9752226 1.9591721 -0.26729652 -2.0111017 -2.0945265 0.6522924 2.2838712 4.657184 1.8897945 3.079794 2.0732303 -4.3054914 0.534075 -3.324154 -1.7171153 2.991029 -0.9362473 3.5762339 3.1019661 -4.126668 -0.14867988 3.2009075 2.959267 1.2680753 -2.5926967 0.92078453 -0.40514126 5.989169 4.3554 -3.678052 -3.5921063 -0.47571898 -0.56650615 -3.2627528 -0.75798845 -0.23496598 0.7170977 -0.09969699 1.5344169 1.6835421 0.64588696 1.6043508 6.0131564 -1.6324633 2.3999233 -4.5666924 1.8873072 1.2378182 0.035226755 0.58280694 0.27926752 -3.6931171 -2.5102463 4.584424 5.336084 -0.19621621 -2.5474787 -0.18551931 0.5465225 0.8236824 3.3698297 -2.5799696 1.4712574 -0.28691116 -1.4955401 -0.38919863 -2.9689832 -2.2039516 -0.46103483 1.4138352 -1.5859987 0.82049024 0.2393223 -2.3554661 2.32561 -2.9611826 -2.3888288 3.2372975 -0.602425 0.8813907 -1.4529102 -1.4095113 1.7354472 0.53417605 1.6946514 1.6528883 -1.1002684 0.79710615 1.3229845 0.11795274 2.1220043 2.2747386 -2.151128 -1.1105745 -0.2015976 3.813099 0.522416 2.3115103 0.7660748 -2.7731032 3.4419339 1.764584 3.1189022 3.7701597 0.14466414 -1.8510878 -4.395116 2.5908527 -6.0352573 -0.7299397 -2.5743198 2.4615555 -1.871848 0.61336434 -0.9936892 0.7789652 -0.42031494 1.9469807 1.2493919 4.5138044 1.2563514 1.2017691 0.3603894 2.555807 3.1817727 6.361207 0.75156057 3.2366207 -2.2528613 0.87637746 0.21973358 -2.3864179 -2.105213 -3.498855 -1.2949978 6.998126 -2.6492226 -0.18686467 -0.15579093 2.7253578 2.4831245 4.9071035 1.4761133 2.3719385 -3.8165786 3.3348389 -2.4985812 -0.49635717 -0.26670864 3.7184458 0.71470666 |
11,966,164 | 3-methylbut-3-enoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid. It is a short-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. | 5.2712674 19.965263 3.6323712 -5.924657 5.777401 -24.14779 -2.4163773 14.605851 6.4111714 14.161197 13.544386 -12.8523655 -0.8811808 9.837118 6.1616545 -7.151966 9.165096 -2.4790921 -32.328045 14.491941 -18.733627 -18.720066 -20.715504 -15.656182 -16.755163 5.3907666 4.7079916 18.278088 -5.976664 -13.311856 -0.35936186 0.63907105 3.5485947 14.7406225 18.843596 7.332569 3.9579625 18.21597 0.91999954 2.417168 -11.887229 2.6117568 -4.3913684 -7.412053 -17.698858 -0.47888753 7.4894843 -0.5111572 -2.0990477 10.108703 20.246096 -1.6000808 11.953953 11.066222 18.899311 -3.7435875 2.3800128 0.10253763 -7.685346 -12.966308 4.945493 -11.250871 11.1025715 16.413805 -6.630261 0.17784894 6.0358825 1.5515275 6.0265226 4.771731 1.7254097 9.14734 -21.574816 8.521535 -0.5054453 2.2410948 -20.045713 8.932642 5.8820906 6.5348396 -9.048579 -9.461759 -1.3788217 9.063242 2.8670924 -3.0627167 11.912064 5.9674654 15.433353 -9.440294 -5.409374 -1.7874821 7.52527 5.4322586 -6.616648 -0.8793822 15.14345 -3.8816314 5.475302 2.004326 10.912337 7.631245 -12.46132 -2.46055 -0.98297745 -3.3449953 -0.0014640093 -0.44509938 7.6306653 21.846138 -16.988195 -5.3444004 -12.211748 -1.8938847 13.134514 -3.513205 -2.5307622 1.7511317 12.6402855 13.245909 15.797303 -1.5111762 -23.916758 -0.9764267 10.551579 -20.798832 28.307487 14.113124 -4.5849237 20.192099 11.972654 1.6436647 -19.335466 20.198042 27.163818 0.80459845 6.684127 0.6869223 28.090847 16.963173 -1.8025626 -6.1172495 3.9538763 17.370358 26.884163 -23.621618 -6.393922 25.01946 -24.50032 4.6785674 15.1675 0.43147072 -23.890228 4.922226 -5.8860607 5.2691016 19.708862 21.122711 23.71045 -12.743765 -14.040406 1.5532209 -21.3773 -10.664052 6.4691978 -11.262499 29.857677 11.845088 -15.796528 -2.3997865 5.955189 11.35609 12.955589 -6.263886 1.6511061 -6.714182 24.761656 9.987622 -0.9376392 -2.8661792 2.6108792 -3.0310419 -6.897053 -2.2579272 16.006613 1.2124009 -3.9645236 -4.733726 2.664712 -2.6206138 16.691305 11.279089 4.6159883 -5.446894 -5.150573 7.323459 4.0673947 -3.6440852 -2.499079 -1.8719633 -8.657622 -10.84446 12.55353 16.078974 1.5658671 3.1293027 3.0865295 -3.972585 12.268387 13.511943 4.8669457 5.151272 -0.45540074 3.3434684 1.7985772 12.920294 -5.606399 7.7246494 13.153816 -0.54616845 -3.2556603 -6.8458886 -8.443915 8.998154 -16.118418 -9.310824 -6.144149 3.2980208 1.3303345 -2.086489 -0.36449367 12.309536 -6.630103 -6.124605 -0.41001186 2.3791645 16.766777 -4.2771363 -4.2737913 -6.2231493 6.8079066 1.605451 -1.668961 -5.7888455 11.379844 -2.8680766 0.66470385 -8.932902 -3.6613925 -2.2555661 13.983176 8.888854 4.955355 0.5399722 -2.2536914 8.363435 4.4354806 -20.561787 -4.35826 -2.501407 -3.9520545 -10.0206375 -4.653369 -3.4034603 4.7781944 -3.131807 9.16489 3.7318237 8.123328 -6.8999705 -1.430083 6.738852 13.188045 -1.6132759 21.62354 3.9105227 -4.041716 -12.455646 -0.7276281 2.26668 -0.04798484 -5.7188406 -8.063735 0.7515003 10.797212 -11.61103 -0.27115026 -6.905067 9.18778 -5.9662 14.799918 -4.888784 15.081637 -5.4031057 1.6491023 -18.183336 -2.0385659 8.460983 6.8104906 7.954117 |
456,468 | D-norleucine is the D-enantiomer of 2-aminohexanoic acid. It is an enantiomer of a L-norleucine. It is a tautomer of a D-norleucine zwitterion. | 0.42555603 1.6319431 -0.814674 -2.0710168 0.25396284 -2.3424058 -0.47126412 1.9103981 -2.2503338 0.71904 1.964521 -4.5805726 0.31791532 -0.723278 -1.464848 -1.550186 -0.8999146 -0.1202448 -4.12875 1.2951155 -2.6517441 -2.6120172 -0.42629826 -3.259224 -0.73090416 1.3534955 -0.034292236 0.98172295 -1.9019922 -3.0578547 0.21883379 -1.1516464 0.640858 2.7162101 1.8723439 2.1517506 -1.3735166 2.8159745 0.32486284 3.1904309 -1.2228124 -0.85559857 -0.5530615 -0.92441773 -3.5176494 0.79087526 -0.68882483 0.9960378 -0.68115824 2.1301486 1.7353076 0.9594967 0.15125687 1.7641604 1.2268008 -0.5159821 0.92623174 -0.5529503 -0.038774937 -1.4717445 -0.9620056 -3.3490157 2.547174 4.456186 -0.72180825 1.9064208 0.96007407 0.3437183 -0.04544864 0.73092854 0.63885957 0.68920296 -2.6294036 0.32457402 -1.2766306 -0.078190215 -0.6113458 1.500259 0.09035921 1.6770018 -2.6452765 -0.94005895 0.013476446 2.6830256 1.306345 -1.5012252 0.32473746 1.3719602 2.9565806 -0.61518586 0.094456635 0.94150794 0.09967194 0.88105917 -0.07544491 1.05622 0.4348538 -0.5153266 0.06780991 1.0572925 1.6630269 1.3001152 -1.4272562 -0.9187989 -1.6657217 0.4079898 -0.12755409 0.7418353 -0.6858422 1.5347984 -1.2845277 -0.4621207 -2.6447103 -0.578343 0.009846896 -0.5548376 1.0296285 1.9658711 2.1402087 2.5641325 1.5521079 0.7903262 -2.6178515 -0.5987438 0.3489415 -2.2999766 2.9247918 3.439901 -0.44584036 0.24476385 3.922161 -0.17480412 -2.0803175 1.8622191 2.8110864 -0.20959549 -0.06328899 0.91252154 5.210578 -0.31787875 -1.174418 0.4433814 0.080652 1.8181709 4.0731616 -4.2581987 -2.0397522 2.701828 -1.750318 1.2838756 0.69033307 -0.42114854 -2.9379413 1.3154517 -0.4494606 1.0650612 3.051088 2.580652 2.8303666 -0.49320382 -2.8955927 0.3804815 -1.2664696 -2.3099992 1.1631334 -1.9528831 3.9457264 2.2234452 -1.478296 0.8023161 0.45215392 2.9137123 0.49443972 0.5308669 -0.71338165 -0.33529264 5.506356 2.4656413 -3.513561 -4.699537 1.508129 -0.76580894 -2.814329 0.33384946 3.2253835 2.0122166 -1.1243848 -0.51374876 2.0100737 1.8763362 1.7982527 3.5290306 0.5957074 -1.5794997 -0.57838285 0.7490065 0.6378506 1.5184264 1.0298513 -0.70149964 -2.4511502 -0.5574236 0.5797475 1.1016444 0.11605881 -0.9519592 1.2291604 -0.0039357617 1.3850203 1.3775673 -0.30698806 0.30307674 0.60125417 -1.1179472 1.2063303 0.47686815 -2.1946611 -0.6046838 2.579567 -0.6318006 -1.5959035 1.6706642 -2.089014 2.108808 -5.522197 0.4902284 -2.6505716 0.31874332 -2.650185 1.9228243 0.2903935 1.9331621 -2.0392456 -1.8676021 0.7667911 0.6869341 2.479765 -0.31472218 -0.88316876 -0.70360404 -0.06472424 -0.09982075 0.76005 0.31158918 0.5075167 -1.1055727 0.029672392 -0.9420469 -1.8470411 0.85424966 2.3809667 0.732293 -1.0328505 1.3178933 -0.39711732 -0.021872027 2.5172515 -2.2622933 -0.37453175 -0.24696821 0.22087546 -2.0561306 -0.74818593 -0.9323673 1.8661705 0.58926934 2.0831857 -0.5788693 2.5963705 -1.0146439 -1.2318023 -0.95740974 1.2619389 1.3645668 1.717189 0.7403444 -0.81459117 -0.34197015 0.771796 -1.2714627 -2.6057212 -0.81594133 0.078696266 0.45121974 3.1240356 -0.34545803 0.90721923 -0.19592157 1.8571723 0.502097 4.0061007 -0.49190974 2.494426 -1.5247865 -0.33946824 -3.5591815 0.70787024 0.3264376 1.4550388 1.840273 |
53,731,415 | (R)-3,4-dihydroxy-2-oxobutanoic acid is a ketoaldonic acid that is butyric acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). It is a 2-oxo monocarboxylic acid, a dihydroxy monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3,4-dihydroxy-2-oxobutanoate. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxobutanoic acid. | -0.64161843 2.7406764 0.5625351 -1.7629571 -2.4060147 -4.849588 -0.36287433 1.1662284 -0.7437548 1.4534861 0.80449665 -2.5817337 -0.07500814 -1.4929649 -0.93798244 -0.63744974 0.6262313 -0.5051855 -5.070692 2.351266 -2.116878 -3.653186 -0.94769293 -3.4938881 -1.5169984 0.39180455 1.9506878 1.8459144 -1.3843424 -2.574295 -0.45941406 -2.069838 -0.036034822 2.2444687 1.8687412 2.6391807 -0.66277987 2.3314593 0.2362052 3.4064186 -1.5464149 0.47956997 -0.2810724 -0.62764204 -2.3079226 0.78966963 -0.17337331 1.4775088 -1.6516726 2.7925453 2.6121933 1.0894337 0.8581839 1.534535 1.8379136 0.64116734 0.69521755 0.8042489 -0.00034997368 -1.1188338 -0.20378639 -2.2540705 1.9971576 2.2795699 -2.354666 1.4436191 2.4921992 0.57526064 0.30645853 0.8596529 1.3556113 3.0678124 -2.3483493 -0.081679955 -1.5552895 -1.3640618 -2.4064436 0.47477135 0.84903103 2.0036564 -2.3709993 -2.284923 -0.38941252 1.3307416 1.9682454 -2.1670465 0.37771058 1.9926116 2.7251816 0.4354646 0.1626193 -0.8772897 -0.38626233 2.0856817 0.076810926 1.4626057 0.7789286 -0.68605024 -2.1939008 -0.48918176 2.025052 -0.12028596 -2.6699376 -2.8394368 -0.03733997 -1.1607746 -2.6307137 1.8725696 -0.09387168 1.0722588 -0.4936246 -1.6222426 -1.8631078 -0.34469524 1.421116 -1.0778186 -0.16888553 2.5024693 1.0335354 2.1898413 0.6889509 0.6436556 -2.5849438 -1.201992 -0.0030048043 -1.339121 3.1634479 3.7854137 -1.1607302 0.7428394 2.2584748 1.1873825 -3.3859615 2.2398555 3.8460197 0.41813684 -0.56825423 -0.29512292 6.0706897 0.67461526 -1.697801 -0.15475394 -0.32442158 2.7966554 4.725522 -5.014316 -1.2824861 2.1083786 -0.88775283 1.2789836 0.6732186 -0.16043599 -3.3743634 0.5210438 1.3731644 0.9360697 4.3808336 2.1463294 3.1710234 -0.73358333 -3.9669101 0.55362195 -0.5053811 -1.6233621 0.44179058 -1.5378994 5.46504 1.2097764 -2.3637638 0.76946986 -0.09613444 2.9545004 1.9145684 -0.41163623 -0.86087054 -0.16625214 4.923736 4.387757 -2.3279347 -3.6163576 0.87483346 -1.6972407 -4.041403 1.427936 1.6287051 0.30363762 -1.4665709 0.3782243 1.3811746 1.0343184 2.8162274 3.0232527 1.3092616 -0.9104542 -0.51084 1.1924838 2.7099967 1.31448 0.2496558 -0.7904254 -1.7535099 -0.05180125 1.3418033 2.3582006 0.21845716 -0.9396118 0.7060647 0.5613207 1.8969843 2.1058908 1.9752219 0.16022979 0.13396165 -0.38399547 1.6469274 0.71821225 -2.9192097 -0.87906235 3.1583736 -0.81601095 -0.566496 1.9430715 -1.3801479 2.8403168 -3.8279696 0.080769986 -1.219012 2.9037356 -1.6229037 1.7851717 1.1054075 1.7707658 -1.7530318 -0.41974044 0.91905165 -0.46693945 1.2023766 -0.19982673 -2.9634645 -1.1929163 0.062212765 0.2509095 0.1931352 -0.3899238 2.2635386 -1.5577148 -1.3941311 -0.15700935 -1.8365678 0.5502797 2.9343162 1.072026 -0.9849459 1.3932772 -0.2848885 -1.2236019 1.6067809 -1.9175644 0.37231675 0.4542938 -0.12857491 -3.1270835 0.18812907 -1.0897511 -0.27593765 0.453601 1.9365891 0.22847429 1.9860265 -2.4094105 0.01838386 0.71231043 -0.3591627 1.1421195 2.8579774 1.7877856 -1.5074608 -1.5189958 -0.61625564 0.017626464 -1.7996733 0.7536713 0.6831285 -0.30720782 2.2145417 -1.3089085 -0.029335111 0.7885799 2.072891 0.6990451 3.1860445 -1.5009552 2.6344235 -2.3322847 -0.5319339 -3.1914494 -0.15972197 -0.56402975 3.2982855 1.5211586 |
90,659,798 | Alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid. | -5.642631 40.583973 16.892923 -27.490252 -10.9992 -79.57044 -1.1957171 7.4231963 19.882002 22.879374 21.739185 -32.266674 -26.386045 5.3717637 8.322466 -8.025793 19.295914 -16.254904 -96.86179 43.038296 -34.591156 -73.92723 -42.31996 -45.855713 -29.303484 26.066149 22.562555 43.57083 -7.5328393 -40.024868 16.643026 -32.500015 0.8998451 47.92663 66.55269 22.885618 -28.773403 64.49755 -5.2149625 18.459808 -42.61313 4.898904 6.548141 -5.5062423 -34.153664 -1.3624134 -9.353338 35.538895 -20.77958 80.19506 48.446987 -1.090479 44.595303 25.172499 53.200226 -4.8492293 -0.13429445 47.479687 -9.757309 -18.934984 22.452517 -51.27299 15.790662 60.923782 -17.180857 -2.3907986 29.373459 8.441652 7.299443 -26.494787 2.2125483 14.9763365 -55.920788 18.283886 -6.811282 -15.409619 -56.29461 47.317417 8.3717985 19.532166 -56.1631 -34.32839 -14.9537945 30.856262 31.884018 -23.246855 33.76602 19.004017 61.700684 -14.365209 4.2712903 8.083142 7.8598948 19.672436 -6.0567536 6.1710105 31.696423 4.284433 -4.2005525 -1.2240067 50.27093 1.705978 -59.229263 -16.054976 11.837009 15.049955 -18.717829 12.786987 7.77069 45.977325 -36.708633 19.369614 -13.078368 -8.135145 57.77081 -35.49607 -22.72119 34.635506 48.07357 47.64125 43.521023 23.540424 -53.561234 -13.840488 41.195347 -86.594246 66.85179 64.42223 -39.16719 41.63677 22.913115 15.476979 -70.62148 67.24575 90.16565 -2.2925632 15.742466 -4.588792 102.652374 42.80784 -37.43411 -3.947387 10.253029 34.308624 94.14332 -77.300644 -36.363106 78.62602 -50.95032 5.959321 18.611605 21.277903 -56.164673 23.60395 4.672159 23.036243 78.204765 61.609947 96.13668 -20.347723 -83.92923 -1.938603 -46.21846 -19.339928 26.651749 -9.783209 105.78357 40.7014 -54.92919 18.788857 31.701061 55.75849 31.620455 -10.102525 -22.407906 1.6949973 95.8089 72.19814 -43.919662 -40.478775 -29.254826 0.7923274 -51.508835 20.457779 24.203356 8.173693 -1.8470587 -15.427381 32.606754 20.533321 38.115944 48.10651 10.177385 8.156551 7.7258716 29.491928 25.919445 21.583267 24.428244 6.5632277 -13.534728 2.3559785 28.213285 52.517853 24.866926 -20.710144 7.0122743 -4.655135 4.8185406 25.826519 11.123861 -10.00933 -12.300321 -25.777266 -4.7819076 27.429945 -29.58239 -10.0476675 41.837593 -19.11223 -7.1578555 19.789898 -21.06389 50.449593 -66.44899 -20.79394 -41.604736 28.846125 -12.355332 45.089184 3.408142 16.083277 -9.463405 -10.045317 6.9114165 -1.9697958 49.69955 3.763739 -65.51384 -33.278862 -2.533829 -5.0497007 2.780948 -16.866491 39.96733 6.0384936 2.009758 -24.76407 -25.450914 11.911308 35.999615 11.96647 -20.390396 28.94265 18.612638 12.693296 20.907946 -56.034325 -29.208084 4.8924246 -17.52261 -38.701298 6.992773 -12.151067 18.074602 -12.7536335 28.95586 7.105875 57.706787 -27.732788 -2.6852813 -1.1259336 -4.4092474 12.987966 57.114677 70.27304 -20.138832 -29.844954 32.013344 13.644817 -17.157244 1.7014936 7.1508145 2.8267446 54.94436 -21.203346 -22.102327 -4.741763 55.24322 18.223648 49.44404 -32.356987 83.81781 -18.005175 10.658461 -82.309204 -4.172733 -16.176022 44.65944 32.008766 |
89,683,805 | Enasidenib is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is an aminopyridine, an organofluorine compound, a secondary amino compound, a tertiary alcohol, a member of 1,3,5-triazines and an aromatic amine. | -2.7018685 9.961237 -4.7345448 -3.1290503 3.3394227 -2.7862923 -15.729691 2.551637 -5.263283 11.649122 13.1401615 -6.2231936 -0.4955263 16.377445 0.09844984 -2.2390783 11.289 -2.7811239 -17.440613 6.6770773 -15.772171 -0.98284644 3.5365684 -10.368129 -10.2543 -1.6508662 2.5898387 10.011051 1.3445375 -2.7174277 -2.902793 7.1162343 6.483209 13.37011 -0.14504494 7.1118298 15.771175 2.820166 -0.39179945 -3.5108156 -3.048618 0.14177442 -1.921241 -5.6572413 -9.618406 -6.567763 13.4482975 -8.213999 1.2325935 3.930518 9.033982 8.382447 11.412435 1.672565 0.38796785 6.7894607 0.77613443 -7.9665914 -8.113988 -4.2040763 8.536879 -1.7035183 3.6897461 1.6025846 -0.76625943 -2.3821778 4.4699426 2.1585412 1.9383284 5.3285446 -3.5885072 5.9808865 -7.5140905 2.6215057 -6.0834045 1.1729655 -2.67286 5.4332504 14.13961 1.3053727 8.304979 -3.5847473 3.289286 0.5900867 1.3395056 -3.8300514 2.5040867 1.6574028 13.5677185 -2.4220245 -12.6500845 -17.502129 3.8723552 1.3409475 1.597051 4.250945 5.129667 0.959844 -5.1414986 8.177966 1.4256206 -4.0319505 -0.4322734 -2.5893378 -1.817608 4.4715075 -1.8093078 6.524141 3.2301261 10.13539 -12.651501 -4.678004 -6.515369 -9.785674 1.3793764 -7.764916 -3.4096422 4.7056065 1.2755046 7.8879123 10.065025 -9.347579 -11.080985 -5.406948 7.8390784 -8.497986 19.152922 10.354158 -0.90375006 11.636671 8.792231 -5.7954297 -17.9679 7.00158 12.004622 6.606059 -2.9283502 -7.0960464 5.7350736 5.929142 -6.0379806 -1.1811336 4.1918745 15.316712 12.302287 -18.39854 -9.983664 9.488392 -16.233767 4.5677943 8.065406 -11.643334 -13.505658 10.3060465 -4.869071 -5.7619495 5.418408 7.4660015 2.9841797 -9.442565 4.279115 -2.8356907 -11.1585245 -2.2423236 -1.4438757 -4.1758027 16.22756 2.4842649 -2.099055 -5.9444966 -2.3124177 -5.739587 15.113451 -2.52743 12.885992 -11.874569 11.260899 1.4285612 -4.280172 5.637641 14.934602 -0.6703213 0.3672951 -2.872205 12.681495 0.089485765 -10.543321 5.366519 3.1863039 2.1993942 20.784258 0.3484397 -3.2090166 -12.157503 0.018013962 -0.9997761 -0.6353251 -6.0990252 -1.6417948 3.7811437 6.8555603 -6.840075 3.142022 4.9595227 -4.6868057 7.1521444 -7.130071 -5.776907 13.915628 3.4740705 -2.9448576 13.497568 6.4338946 12.944775 11.149918 11.118425 -4.4957933 9.03434 -10.028887 -1.2997135 8.95125 -20.736929 -11.551987 -8.729298 -12.576827 -2.4467702 8.472712 -5.7936077 8.295959 -2.9668183 0.43935758 19.45589 4.467783 -8.225861 -0.9424546 7.929013 -1.1274464 5.058372 7.7465105 -2.4666457 3.424674 -4.391192 -3.677684 4.6475163 0.71215284 2.0715277 10.488696 4.190449 -9.142729 1.9447128 4.8790326 14.66401 17.303192 0.6401335 -14.783038 1.7473689 5.5774364 -10.594335 1.7129029 -7.4941425 -3.8142314 2.6264606 -10.039801 5.628646 -10.058923 -3.3892236 -0.82306063 1.9190536 4.382321 5.7636256 3.9248672 0.74285954 9.061153 8.213636 24.163671 -11.025589 5.176061 3.3792071 -0.3087719 -2.2968788 -13.463989 -4.8935676 -10.42074 9.000822 8.086069 -2.2682123 -1.793813 -10.624662 2.516134 -0.21479571 7.5925455 4.5030656 11.357357 -7.1184344 3.4316 -12.6694355 0.8275555 16.614546 1.0077474 3.2319968 |
122,391,278 | (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid. | 7.070863 10.057873 2.5450323 -7.394269 -3.2100763 -11.231477 -5.9648237 2.9366963 -10.451389 9.125065 14.795603 -8.62016 5.7789474 5.8402333 3.389161 -6.1480665 5.89857 5.7450705 -15.612317 6.240504 -5.523378 -5.2775025 -3.026976 -11.2665415 -7.5655913 7.4474635 6.9045577 17.213451 -7.361902 -7.7247496 -3.768527 -6.332484 -4.7889924 6.5264482 15.656631 8.961679 -0.0023850054 7.732405 -0.100223616 6.9230437 1.4868608 -8.660069 -0.1537706 -0.44609326 -9.152941 3.6698582 -1.0231726 0.52013934 -3.8012753 1.5161011 8.706161 6.2320857 6.0766788 6.32586 2.2330184 -4.4858274 -2.4139555 1.3801816 2.0184038 -5.8152037 1.0957584 -9.372901 -2.398799 10.853553 3.052041 -1.1358206 3.2381773 0.6897815 7.3075285 -12.584418 8.254506 -0.035685197 -8.299123 1.9574007 -2.3941848 2.6753788 -8.898806 9.545714 2.499409 5.7166247 -5.072353 -1.2359344 1.5805663 11.9705105 2.298925 -2.3712208 -4.1105394 0.21568055 10.230375 -5.7978587 3.9921544 3.4792702 8.098598 -2.3964238 -3.178317 1.665114 -0.9725547 -0.015010841 0.0840345 2.5645146 5.3377132 0.65864 -7.1172266 -3.6134055 -7.0883884 7.273544 -3.5238538 0.28752932 5.511867 9.201384 -8.40546 -1.1397026 -13.73788 -5.5261087 -1.0437999 2.5180404 -8.418562 6.310777 6.846485 11.079389 16.632452 -0.5146982 3.4489417 1.9062485 9.492107 -21.742002 10.866434 13.750654 -6.2920313 9.504557 10.721071 -6.958209 -4.7729945 2.4648223 8.645436 -7.440269 1.9156566 1.2423381 14.237609 4.032345 -4.018071 0.93733084 6.0380554 7.3336935 10.763 -15.877384 -4.496362 8.653597 -6.223833 -1.87134 -1.7598995 -1.727054 -10.820459 2.5742486 0.01197879 0.8070946 -1.3410672 10.946629 15.679376 -1.5641519 -12.797063 9.293168 0.5577868 -6.9405966 8.999228 -0.26146477 3.9958315 11.434413 -4.106988 5.874446 -0.8015868 11.991574 -3.1859283 4.2504325 -3.0978584 3.7426605 16.332026 4.957073 -6.5939503 -6.9945507 4.230735 2.7828517 -9.882023 -1.5866238 6.8619823 4.3423505 -7.6580324 -2.1708968 5.094061 8.071731 5.5413957 14.314038 2.912362 -5.0487804 3.0021913 8.857478 9.545315 3.6003904 7.8463697 1.208332 0.48937896 2.6292288 3.1510608 -0.19013199 6.2135963 -4.7371697 1.1851995 -7.113907 5.4562435 -3.5062668 -2.67694 2.8242013 6.280673 -10.307437 4.5011697 -4.452936 0.36872992 -8.083107 6.9744005 -3.7328093 -2.4947515 9.783618 -4.6705437 5.0098076 -16.537416 3.571621 -9.289136 0.8736608 -4.686228 7.1635056 6.688862 3.1508412 0.5289714 -5.9936285 5.1442494 -3.2802072 9.417366 -6.458782 -9.334036 -10.827676 -2.9925 -1.8151542 1.0173019 -6.068567 0.6235815 6.934526 -4.0954404 -0.9861423 -4.7667685 9.92976 9.867888 3.8784542 -0.87219477 2.6997325 3.9255447 -5.73732 11.29208 -0.6214938 -10.060538 -4.7883177 6.606495 -7.724328 -2.6903229 -3.9496346 3.8239832 4.7103643 11.377172 -2.5972478 9.685453 -3.8743527 -6.650038 -1.7552677 1.87246 3.6343567 0.5151136 13.404269 1.0739518 3.5473135 6.290362 -6.1337276 -9.141195 7.5699487 -6.457611 1.9730184 9.901292 7.3174653 0.49597603 -3.2795012 9.74915 6.624129 7.4679413 3.7025054 5.5059824 -2.1596885 1.5408087 -1.3857481 0.2395299 3.3924117 5.4760737 2.35465 |
25,202,402 | Dotriacontanoate is an ultra-long-chain fatty acid anion that is the conjugate base of dotriacontanoic acid (lacceroic acid), obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It derives from a 3-oxodotriacontanoyl-CoA(4-). It is a conjugate base of a dotriacontanoic acid. | 4.302893 3.6222012 2.6461856 -10.937 3.4440923 -6.033479 -3.043928 9.626019 -8.435725 4.648339 7.0574837 -12.505918 1.4575877 -6.471776 -3.9886634 -6.935475 -4.2625103 8.92552 -11.199044 -2.663815 -8.584262 -4.9757214 0.2029611 -20.78118 -2.4579551 13.544248 0.74320835 11.544327 -8.5789 -6.9772835 0.9553518 -8.132186 -0.27559263 8.297113 8.640868 8.106411 -8.83597 22.412683 -3.8728857 12.579254 -4.194169 -15.437953 -0.13765924 -2.1257498 -14.671234 -0.52549946 -4.996741 4.465075 -1.1727898 8.955331 10.546845 5.663509 8.883698 9.224154 6.9983544 -11.7415085 3.022391 -3.396612 1.7284164 -3.699904 -3.0948575 -16.16664 0.24107873 18.096481 11.06458 0.31021872 -2.6144216 -2.188426 4.647357 -3.8942122 -0.70372736 -4.3962955 -5.767463 9.115451 -3.5699465 0.15826729 0.40901172 7.397335 0.95209503 1.021181 -10.276275 -3.8963711 0.6831819 9.818348 3.201007 0.02262709 4.806707 5.125421 16.160446 -8.421607 4.0403166 12.038543 8.431149 -2.3622715 1.0949761 -2.4255683 1.9572754 -0.639427 8.370004 12.875526 8.330027 7.518087 -7.0873423 -0.49556312 -14.678594 9.035532 3.7863975 2.4928555 6.5679927 13.631242 -6.5146017 11.231449 -11.435732 -2.0026438 2.3537815 -1.8486506 -0.43447578 4.5502176 9.174615 14.553126 18.201641 5.8997235 -11.680191 -1.2534055 4.666634 -21.010113 8.708566 14.706126 3.5257065 7.9129515 17.464922 -12.563766 -4.752073 5.2272363 8.797814 -3.77478 8.824228 4.4551206 19.441795 -2.8480732 -10.7379465 2.5953288 0.88500917 7.6992817 16.172596 -21.800482 -8.223539 16.50328 -11.263397 2.25833 5.3017673 -0.24973273 -8.851364 3.647744 -9.338498 6.102003 8.980745 15.233245 20.998053 0.59452283 -14.2111025 3.6200018 -8.881144 -11.528836 11.722884 1.9519577 7.052337 14.781072 -6.176742 11.630507 5.879978 12.124807 -2.8381944 1.2684928 -3.428317 -1.5606289 19.344063 6.5604496 -18.989624 -20.536995 2.8371544 2.520121 -6.3119946 2.068803 10.816397 6.9112043 -3.5947366 1.2307513 8.331972 15.003749 3.8781786 19.080069 -6.1143394 -0.29484162 -2.9689472 2.4126658 0.054742336 11.37878 8.609716 1.981257 -12.135485 -1.8004857 5.291743 5.629583 2.137358 -13.859171 1.74781 1.0244904 -0.34387603 0.6754104 -7.4367347 -1.7652011 8.677823 -14.732018 1.1932715 -3.1984725 -12.54371 -3.0641932 12.593766 -5.488318 -5.210132 8.288361 -8.175643 6.7149596 -27.853931 3.0649023 -6.5147324 -0.5195331 -11.043301 11.966237 -1.6288692 2.5867271 -9.626 -6.3143272 0.6914425 1.0004514 17.448587 0.8870032 -5.043619 3.753005 -1.068163 -6.1385765 4.83122 -3.8401213 4.898589 5.6631913 5.2692347 -3.6095746 -6.2459145 11.114566 9.016317 -2.5044708 -2.6206396 3.5959628 1.5478865 -4.086209 8.688154 -12.04593 -11.130228 -7.803864 2.180264 -8.76723 -0.054206103 -6.76644 8.090025 -0.42282444 -0.008470296 -12.070607 11.666422 -4.415878 -9.543566 -5.992106 3.5854833 4.971787 -0.8076778 16.163815 -6.084221 -6.8739676 10.382042 -7.702159 -8.437359 -2.9742339 -5.3278136 -5.86053 12.658508 6.2467923 3.0036182 -0.2700441 9.104311 8.625427 13.627793 4.576035 7.743985 1.1129394 5.183045 -10.825028 9.8661785 -1.1798705 7.614089 8.251473 |
132,282,135 | Oscr#16(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#16. | 1.9643754 3.1396139 1.7114458 -4.0083494 -0.040001538 -7.2630997 -1.3072598 2.9155066 1.3975333 3.2985876 1.8329545 -3.8143017 -3.088436 1.4641697 -0.10939701 -1.5816641 1.7991116 0.14574465 -11.695095 3.2604313 -5.643397 -8.337617 -4.1823306 -7.761498 -4.510864 4.8294406 0.9426152 7.2137384 -1.8587844 -4.4677706 0.08375409 -3.7225492 0.70831287 5.6740394 9.088998 2.5826132 -3.5663908 10.509958 -2.2476122 3.8021424 -5.9877977 -3.084228 1.2093846 -0.10777587 -4.983817 -0.35198018 -0.9030863 1.9070237 -0.39870343 8.476187 5.6995254 -0.85183644 6.1844926 2.1388268 6.5669875 -2.0052154 0.15140769 1.8683937 -0.8813139 -0.9127568 0.26292312 -6.1142144 0.053692177 8.104835 1.1440301 -1.1800526 1.0518948 0.7126237 2.2740529 -4.570493 0.33837894 1.6881123 -6.2859697 3.9623103 -1.2511997 -2.32229 -5.9769883 6.1033688 0.2379865 2.2933486 -7.435163 -4.593978 -0.6131248 3.347684 3.0144403 -1.981893 3.126272 2.3109279 7.2939224 -3.7393935 -0.03342378 3.835712 2.3756075 0.039562654 -1.5655807 -1.3005893 2.9165273 -0.7130949 2.6884124 1.1205034 5.579199 0.86670595 -5.649929 -1.8355165 -0.8029641 4.5796523 -0.73901314 -1.4193884 1.4655124 6.8288546 -5.3344793 3.5015101 -2.0227566 -0.38640004 6.121863 -3.7215068 -0.5686688 2.4284003 5.8855023 5.801458 8.277957 1.9384884 -7.16316 -2.2277455 3.0685797 -13.572275 8.153743 6.4142647 -3.9057934 4.7490873 5.191452 -3.1011155 -7.1648183 6.6812425 9.237754 1.2619646 4.656254 0.863574 10.762399 4.5374417 -5.45007 0.7217901 0.009607948 4.2773676 10.836858 -8.404405 -5.2107754 11.010902 -7.4459257 1.9196042 4.2664456 2.1798182 -5.962269 0.8440774 -3.2868123 3.5599487 9.322085 7.7195535 12.0273485 -2.3678916 -11.89766 1.4172904 -5.511176 -3.8242905 3.8709075 -1.3453677 10.441156 7.8311086 -6.379059 3.4547815 4.7601986 7.2757273 1.0571556 -0.21002018 -1.7114838 -1.0346243 10.264126 6.455871 -5.762835 -6.4608054 -0.7673764 1.1923965 -6.144254 1.3935871 3.8365922 0.6937604 -1.3760623 -1.7627753 2.734467 4.573046 4.7010417 8.897622 -0.54582053 0.63594925 -1.1793089 3.0957277 1.0967066 4.1719775 3.3360894 1.508935 -4.2183404 -0.36011505 4.399056 7.2899237 2.4412315 -4.1578307 -0.41161418 0.33581856 -0.63067394 3.2378292 -1.0167755 -1.8182718 -1.2979941 -6.31601 -0.37251425 2.0858335 -3.8310485 -1.9138077 3.7344062 -2.710189 -1.6545626 1.9138438 -3.1552794 4.9569893 -10.163385 -2.4500556 -4.786865 1.1364641 -1.9704242 3.1770759 0.37832215 1.3176413 -1.9379628 -1.7722538 -0.58633864 0.86911446 9.841715 -0.08294828 -5.363458 -1.839845 -0.6287501 -1.9791703 0.1618772 -1.1503817 4.87377 1.3600398 2.0339706 -1.5808063 -2.2311008 0.9294411 5.2247887 0.6878128 -2.476954 2.988711 2.2452805 1.5048695 4.3689027 -8.391341 -4.792427 -1.5001645 -2.0641377 -4.328836 0.07295303 -2.3409457 2.9264703 -1.2939365 1.8748622 -2.9773276 6.488871 -1.9916278 -3.364995 -0.6938574 3.2320817 1.3084074 5.36461 8.095551 -1.3078977 -5.0689387 2.778091 -0.669623 -2.7069168 -2.5881093 -0.5242557 -2.0532732 5.876331 -2.59914 -1.6119528 -2.2880845 7.000668 2.8129 5.3280425 -1.1670773 9.000642 -0.8380267 2.1101727 -8.82699 1.9278893 -1.3818629 4.7571874 4.475237 |
56,834,170 | (+-)-chartaceone F is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone. | 1.193614 16.516523 -5.4927588 -9.308908 -0.99488145 -17.660212 -13.578394 7.185741 -11.283394 7.3428764 14.020318 -13.544944 3.0309224 13.421814 7.490308 -5.842436 8.735131 3.161094 -20.834917 9.59481 -8.909834 -7.8057237 -1.6000254 -14.870895 -2.5479867 0.7314627 4.0567465 20.025217 -5.8224435 -10.265996 -3.7829611 -5.3712606 5.0721374 8.22684 6.340295 10.530847 6.6785913 6.8887386 -2.0107758 3.2568903 -5.3725076 1.3884113 4.4792504 -9.19021 -8.204827 -4.548381 11.322502 -6.151845 -2.482246 6.1456523 14.44196 3.394836 6.0734987 8.01524 -4.3587885 -1.4238017 -7.646107 -7.000177 -5.408106 -3.325931 -1.4705206 -5.2413955 -1.3347571 9.23131 -0.85707784 4.6489453 0.45766342 3.0006785 0.81734437 0.6032927 4.4014363 5.792387 -6.6458907 2.3259344 -3.6511447 -5.5569935 -11.627883 16.913805 11.301287 14.3085575 0.7146071 -7.6269126 2.6765954 3.922093 -3.399015 -5.902292 -1.6277684 -7.3814135 17.230751 -5.2859216 -0.080755696 -10.2639885 2.5968199 1.476259 0.67588997 3.4669676 -1.4332367 -0.359609 -12.4757 0.3005154 0.438357 -9.129027 -12.953975 -7.5038853 3.1882064 6.0204415 -2.9055803 -5.8908405 5.416531 0.24079731 -6.2487073 -7.0394626 -12.752207 -6.933732 9.683462 -7.798724 3.0769985 4.1330004 3.2751467 16.518568 8.876388 0.41655916 -8.922948 -2.7578914 16.602163 -18.074709 10.8907385 13.339238 -4.9365883 2.2722468 12.398377 -1.1814742 -15.124659 1.5005819 15.0547 4.593515 -3.8004735 -10.025506 8.859313 10.128054 -5.2720523 1.577867 1.1157475 12.877033 20.321098 -18.45992 -6.051101 4.6813936 -13.688351 2.8951988 15.865341 -11.813671 -29.211279 7.641846 -3.463352 -0.3079413 7.5947585 4.4274626 6.701318 -14.718474 -9.258374 4.382834 -3.4288538 -9.150816 11.076748 -3.6346958 21.06903 11.148977 -6.730865 -6.837344 -3.4128542 4.4971805 10.103918 -1.007777 1.119076 -4.9405384 14.216585 1.6385593 -14.253133 -3.6119251 14.026371 -3.4935718 -17.79549 -3.4007416 9.582478 2.5531986 -14.894056 3.057204 -0.86484385 4.2938247 12.479865 4.4007206 0.6088827 -5.791088 -9.835478 -0.36485392 13.571817 1.0955255 2.198859 -0.4474678 1.0020213 -15.410048 5.005112 8.901938 3.2089627 -2.4985228 2.529498 -7.337947 14.468663 3.45359 -1.4875917 14.424084 4.407663 -6.3085527 10.1455965 -1.2830757 -4.975152 0.24222952 3.6905262 -7.674135 3.2806082 -9.679268 -12.488054 0.603376 -18.339045 1.7073629 7.0830784 -0.093946494 -0.8561088 -0.9387314 7.933707 14.771953 4.364525 -3.7075682 -3.839695 -3.9160516 -2.7640235 -1.5985566 -2.6223812 -7.5928116 -3.5423858 -11.359946 -7.961613 -1.6451855 2.8520093 -3.1712914 1.1841516 -1.6586565 -9.864134 5.5865345 7.044484 13.216088 3.790894 0.21019818 -5.135006 -3.84516 13.940419 -9.352757 -3.040741 -10.481784 -0.5889097 -11.611224 -10.863799 1.7407295 -10.552483 2.0655973 2.7243552 -0.5971739 4.5146713 5.2635074 2.600812 -5.0087256 4.86287 17.290113 14.677942 0.94209296 6.619276 10.784389 1.4874563 -4.630199 -21.724878 -8.355945 -8.618192 12.63956 11.626104 -5.789596 5.7744436 -2.4426036 14.961839 3.9252257 5.4291472 3.4043803 13.782586 -3.595485 2.5081623 -12.274925 6.5962596 -0.82445544 5.322074 10.624347 |
519,361 | (5xi,7xi,10xi)-eudesma-4(14),11-diene is a selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has a role as a plant metabolite. | 5.961366 4.5351896 -1.926633 -1.8647459 -3.62651 0.8546109 -4.9900455 -0.29775572 -1.8802105 7.1376953 3.8137197 -2.9391248 0.2822583 8.398466 0.29521477 1.3174769 9.245856 -1.9259303 -2.3226337 3.0382283 -3.0642319 -4.100502 -7.89365 -1.161614 -5.603897 0.20064653 0.85848546 9.998048 0.8976403 -1.6795949 1.0730566 1.5734869 -2.3053432 1.9600393 7.110882 -2.716634 -0.386672 2.8618095 -2.0816948 -0.77867454 -3.1558895 0.6091763 8.958925 -0.07490492 0.21810678 -2.6017811 0.8674736 -2.724975 -2.189774 1.6970074 4.4773436 -3.750285 1.7307061 0.35919476 1.6504278 5.142825 0.09904213 4.898813 -0.5018774 0.70682484 3.6787775 -3.1002564 -2.9656024 8.347697 -0.5654369 0.43542397 0.621944 0.9104988 3.0962584 -1.5945873 -1.0026749 2.3736162 -3.1192675 -2.1462104 3.044062 -2.7980783 -2.133133 6.60445 3.7118754 2.4796627 -4.9680276 -1.051011 -0.030308753 5.555959 2.664852 -4.1394057 2.3141482 -4.2328706 9.267341 -2.6007915 1.8255302 1.109271 -2.6896799 3.4047747 -3.216598 2.293499 -1.1581584 -1.0896521 -2.563443 -1.2259654 3.0983586 -6.7230444 -5.3552155 -0.2520349 2.536605 3.0132182 -5.706905 -4.695216 -1.8863504 5.2229443 -3.041415 1.050236 1.7426409 1.829253 2.6524074 -4.493011 -0.5789999 -2.285271 4.71378 4.125046 -0.15908274 2.3272555 -1.5664631 -2.05286 4.14835 -5.83855 4.634076 0.09853873 -1.1392801 4.312377 1.2621887 0.8546433 -8.90129 2.7175677 5.603233 1.5179508 2.2414005 2.557212 5.8596687 4.167819 -3.5760841 -1.0340097 0.9612895 4.9272704 -0.42114595 -3.8971405 -2.6653235 3.5419414 -4.0063877 1.0932996 -5.13612 0.009441195 -4.1496677 2.7868617 4.57277 -3.1507733 2.0039258 4.629047 3.3665867 -2.2311122 -2.9783394 1.6617646 -3.7942326 -3.7804298 -7.895381 -0.69386894 2.9182925 2.1536434 -1.6275415 -1.2955514 -2.5365815 1.0657121 -0.29098985 0.47075135 -1.2775165 -2.2288785 -0.5917197 4.0759263 0.019727513 2.7063637 0.5509313 3.1453793 -2.205783 -0.3004389 4.8885946 -1.5192003 -4.7821836 -0.044257298 1.2923739 1.3557552 5.156791 4.013668 3.220069 -4.265304 -0.81835747 0.98547655 4.4784513 -0.70544493 2.2970362 3.5643435 1.9915524 -0.20406303 3.734228 4.3741646 1.3003844 0.88074696 2.8025594 -1.2678804 0.7570168 3.9724581 1.3241746 0.09531763 -3.4343345 -3.5364451 2.2650223 0.87079227 0.46813643 -4.909986 0.9728041 2.0844395 3.7644427 0.14631212 -2.2425535 -0.042288065 -2.030548 -3.4068973 -2.2500181 0.5234995 -1.0390567 3.5797286 -1.6591114 -2.0343761 4.448259 -3.0554404 2.8737342 4.118263 1.406423 -0.10847377 -0.010264272 -6.151963 -2.2376678 -1.026998 -2.5806313 -0.5299624 -4.8832383 -1.2992306 0.16598156 3.0276074 -1.4118019 -2.6752126 1.2584008 2.3537455 0.14405867 0.802162 1.2217999 4.587249 3.8628652 -4.137871 1.4544741 -0.81271887 -5.295157 1.4207364 -3.8349595 -2.598746 -6.1667433 -2.3455763 1.0788199 -1.3006244 3.68604 -0.0002949834 -3.3306482 0.4832996 -1.8293473 4.961857 2.2871351 -4.579952 -1.8569342 0.75113434 -2.3256252 -4.8021913 -9.245467 -2.6740787 -2.6813397 0.13118233 -1.8438766 -6.38429 -6.9383087 -1.8281269 4.600256 2.0895715 1.3074154 -0.9831369 6.7615886 3.811134 -2.7515883 -7.2660804 1.4929814 -2.1271052 -0.5540359 4.908924 |
97,627 | 9-riburonosyladenine is a purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. It derives from an adenine. It is a conjugate acid of an adenin-9-yl riburonosate(1-). | -0.2762527 7.4369993 0.18649682 -2.024834 2.341363 -12.8948765 -5.369026 4.9217386 6.2565756 4.199584 2.6701844 -8.630233 -4.148752 7.64317 3.9644847 -0.9438591 2.1068487 -2.4850473 -14.6165085 4.766432 -6.4990797 -5.0291047 -9.339105 -3.5395176 -4.9524956 0.66518 -2.3394594 4.28052 0.91722435 -5.7323503 2.4599597 2.4416914 3.186325 3.5533962 9.0097275 0.5840123 0.30179542 5.1716375 4.467561 -2.2337222 -5.7884283 1.568268 -1.7455009 -1.0475886 -4.3930326 -0.7497824 1.438104 1.4214605 0.17061488 6.491868 5.414577 -1.9046673 3.9450552 3.6573727 5.4013305 -0.5751021 -1.2898035 -1.139003 -2.8959224 -3.9780643 0.4201169 -3.28891 2.6760623 1.5086958 -5.7306776 0.14904131 1.3423609 2.6415646 -0.45636952 1.9116708 0.46956512 0.67569864 -6.351149 -0.01799681 -1.9873743 -0.67775977 -7.1696897 6.4161587 2.7978392 4.01161 -2.1321375 -4.626138 1.1841974 5.69681 0.9175819 -0.32170722 4.8399734 1.6134384 3.76478 -5.7001657 -1.742326 -3.7434778 0.4045434 -0.26654568 -1.8111378 -1.54002 2.437149 0.36215675 -1.543167 -2.1010928 1.0869455 -1.2016587 -6.8458567 1.0501373 5.05217 -0.3018561 2.0298672 -0.13015392 0.6897148 5.000319 -4.9283442 0.5340697 -1.3045259 -3.7492547 8.632583 -4.073453 0.83504647 3.5279615 9.080253 5.9650965 7.0711846 -1.5603358 -10.618502 -1.3762965 6.5466304 -6.6744328 13.652511 4.380191 -4.157203 5.6087494 1.4260218 2.3203473 -7.459513 8.263198 14.086227 2.647292 2.0332212 -2.1246753 10.265239 8.536099 0.5375303 -2.671331 4.360827 5.5718756 10.567542 -5.405336 -4.4907026 9.955871 -10.13141 0.823642 7.681036 -0.9244995 -10.313918 0.3718165 -1.8160851 1.4540683 10.169784 5.097747 8.062363 -4.9282656 -4.559772 -1.0524793 -8.118502 -3.1470015 1.6624734 -6.7535233 17.427267 4.5176697 -2.718271 -2.1584082 1.9703442 -1.3386556 8.077307 -4.2442217 2.6990461 -0.91046256 3.607404 0.30084705 1.5297797 2.2933948 -1.4699414 -0.91929233 -1.9637403 -3.9626157 6.9435987 -2.2854066 -1.7847573 -2.7190297 -0.58037436 -3.6157079 10.781562 -0.70443696 0.058890074 0.07973772 -3.364008 1.5653915 -1.7994515 -3.5045593 0.33350998 -1.8632143 2.1588836 -2.877757 4.1283245 7.3775353 1.2135345 1.9606869 2.093995 -4.6126566 5.357359 4.867374 1.6399733 3.7928455 -0.18323016 6.277815 1.073276 7.3332863 1.973654 3.5561788 0.2478539 -2.9334128 -0.07030615 -12.116401 -4.5025997 1.9593863 -4.612964 -5.6775193 -0.9965612 -3.0706666 3.1361995 -3.73591 -1.065192 4.8866215 -0.08146265 -0.05978173 -1.0428913 2.1495218 5.5526395 0.11652847 -1.4247892 -2.5488365 -0.046878368 -5.5609097 -5.1270933 0.87636775 3.016454 -0.6492014 1.85659 -3.1910615 -2.2152872 -3.7738206 5.12345 4.135008 1.9583178 0.83679974 1.2601402 5.957015 0.05729769 -10.260149 -2.6855521 -2.062803 -4.299719 -2.5326538 -0.20070827 3.9797997 -1.6127932 -1.796598 1.5684919 2.5249972 0.8165313 1.3720772 0.46561778 3.2421315 3.89513 1.541019 10.558069 0.9157006 2.6062386 -2.5647862 -1.2096428 2.3909492 0.48827344 -3.2537687 1.8359514 -0.22313881 2.9003806 -6.682148 -1.7808954 -4.1326504 2.8730998 -2.827018 4.4130354 -1.5126641 6.852429 -3.504927 -0.023499146 -6.813089 -0.52254856 -0.13565531 0.50967175 0.97219247 |
91,851,614 | Alpha-D-Manp-(1->2)-beta-D-Manp-(1->3)-alpha-D-GlcpNAc-(1->6)-alpha-D-Manp is an amino tetrasaccharide consisting of alpha-D-mannopyranosyl, beta-D-mannopyranosyl, 2-acetamido-alpha-D-glucopyranosyl and alpha-D-mannopyranosyl residues joined in sequence by (1->2), (1->3) and (1->6) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides. | -4.0043073 12.195683 7.2292504 -0.3925404 1.4964621 -33.334946 3.6020255 -0.9692475 20.393307 6.867206 -1.406862 -8.841908 -15.719457 11.342968 8.311122 -4.320653 8.639282 -14.037353 -39.7076 18.54497 -9.135815 -24.738554 -18.277288 -8.545071 -15.370798 4.1913605 4.086576 9.582642 2.8106005 -9.859629 3.5287123 -2.5468647 5.5836678 14.54561 28.183552 0.16569191 -8.219082 16.484411 4.2571235 0.19272006 -18.883762 6.254114 -3.0817797 2.3156273 -5.1494956 0.66887003 -1.2780854 11.367452 -1.8431755 34.53896 11.641668 -4.8636384 16.275656 1.8403404 25.090014 0.55220866 -6.4158835 15.618755 -5.8238783 -3.501787 7.21553 -12.363974 1.5081403 8.991785 -9.857685 -0.49178588 6.7793946 6.9181437 -2.0580447 -13.161786 1.7238795 7.913765 -15.568879 7.5381274 0.86560977 -10.463909 -27.064943 18.849993 -2.2986486 3.5168002 -14.327035 -12.373022 -8.626338 4.4093127 8.468044 -3.1325028 15.591578 4.5446424 12.650048 -6.016233 -1.7344952 -1.104232 -0.47042868 5.224839 -2.2789562 -8.23844 14.61741 5.267586 -0.109085664 -5.9972014 15.350057 -0.91434 -22.73465 -0.8226459 15.41286 6.9837313 -1.0752838 3.341272 3.3818188 7.3521037 -11.817349 10.185356 7.2389917 -3.967316 24.072903 -15.814263 -7.4309216 8.179551 17.24084 13.054752 15.805408 5.0925713 -19.670732 -6.263099 9.929688 -31.994385 25.748018 13.2120495 -20.539707 13.512578 -0.3416639 7.1604714 -19.312359 25.930523 35.460476 7.5900784 9.295333 -5.361542 25.00402 22.256227 -13.427572 0.37917978 6.7462406 6.8210583 36.642105 -11.887373 -13.338322 26.284746 -20.804384 3.93625 15.585714 6.545525 -15.965047 6.277833 -0.34734818 10.385311 30.056015 16.285023 32.137222 -7.3597293 -29.790224 1.9495746 -13.998016 -1.3542376 9.829529 -4.34073 46.513493 12.207126 -16.872383 -0.06731536 13.176057 18.213676 13.768881 -4.5009317 -4.9816666 1.8575152 21.28892 20.135754 -4.8487477 -2.1783526 -17.784409 3.7183287 -16.58682 0.13446687 2.2608116 -6.2372417 5.944037 -14.137702 5.041511 -2.2400198 11.327496 8.802854 3.8871963 10.980237 1.3503429 12.918426 2.6721854 2.0274255 3.386644 3.4948325 1.4293404 -2.4720879 8.995599 21.482235 8.8438425 -1.9282007 -4.3158402 0.72761726 -0.7078893 13.42496 3.9183807 -3.895023 -12.995001 -6.407971 -8.851496 13.8541155 -3.9555786 0.69124633 8.570853 -10.949718 -3.8437207 -2.260801 -0.9534901 15.848882 -6.404111 -16.269464 -16.109718 4.4049993 7.992795 7.0959096 0.715085 3.9104047 4.840613 3.2625582 -4.4427266 1.9822401 18.664433 -1.0281011 -22.44635 -10.152631 -6.126511 -3.356395 -1.6320062 -3.2826707 14.391553 4.226283 2.285937 -11.949669 -4.068539 -3.2942264 5.4595156 5.7170396 -10.738037 9.4593115 11.564502 14.586371 -0.13824466 -24.51806 -11.480806 6.1133533 -12.167945 -10.376423 4.536203 -1.3710662 3.2793791 -7.0912056 12.286705 8.316427 15.589455 -2.9056768 1.4303282 1.7796911 1.7566926 1.2512364 25.20166 24.307596 -2.044421 -11.382195 12.119731 10.681222 1.6220486 -5.4121127 3.2299714 -0.23418255 16.32118 -14.749777 -9.708708 -7.207849 19.894567 6.1102023 7.4465017 -9.653737 29.012646 -2.1162865 7.6077642 -23.950773 -3.7496371 -6.278598 13.628396 6.7170773 |
42,626,460 | Scandium-45 atom is the stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103 |
12,315,252 | (+)-alpha-santalene is a sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is a sesquiterpene and a bridged compound. | 2.4036462 0.57752615 -0.92501074 -3.0176578 -2.630371 -1.4785222 -1.6841834 2.100735 1.3296032 5.583323 3.9521418 -3.363259 0.6360939 3.6935081 2.032004 -1.3843993 6.25768 -1.2066228 -7.398069 -0.56392753 -0.15187228 -6.4227 -3.949698 -1.2405678 -4.063478 0.12713388 1.405343 8.93039 -1.3580891 -4.585019 0.3250115 0.84588766 -1.0026691 2.5258603 5.9887066 0.664119 -0.92046833 3.8736136 -2.2412486 -1.7163093 -0.47824144 0.6805406 4.1301355 -3.782338 -2.378709 -0.1246185 0.43467647 -0.46536887 0.08298922 3.992482 3.088861 -4.845913 4.6507726 0.6241007 2.6161034 2.8178055 -1.7196295 1.9187421 -1.5007386 -1.8874891 5.296982 -3.2018301 -0.90968156 8.173078 -3.657419 -1.5207648 2.6562116 2.1655738 2.077851 -1.7454736 -1.988626 1.4014564 -6.776644 1.6239843 1.5696926 -1.0843016 -2.2896655 2.7184258 2.3064952 0.89159983 -2.919602 0.3403291 -1.4195768 4.7517767 0.51727515 -2.9279695 2.4234788 -2.4807615 4.5755186 -2.2436912 1.9171295 1.0031016 1.3055875 0.29535052 -1.1475812 2.0166028 1.5048348 0.76080394 -0.6720248 -2.686907 1.5288751 -4.4447446 -4.213799 -0.4199263 1.9751402 3.9675527 -2.7644033 -4.781013 -1.5767982 4.9817305 -5.1241565 2.3676383 0.10224746 -1.6967585 2.9096928 -3.3324702 -0.3223731 0.3805796 2.8886156 6.0656385 3.0914276 1.4573736 1.0278685 0.3317299 3.367381 -8.400501 5.9123697 2.7782035 -2.46032 5.901366 2.3194075 0.056392163 -4.974926 3.1340437 4.9183064 0.30417126 1.9353955 3.181843 7.5199766 5.945173 -4.1290817 -0.173082 -0.47928262 2.0683715 1.7918578 -6.964673 -3.8218656 2.979492 -5.92809 0.16330081 -2.5874422 -0.84459347 -6.053092 1.0595227 2.6255798 -1.3057579 3.7252743 4.6409645 6.061456 -3.24738 -6.1242085 1.1701505 -3.0306444 -3.9042406 -4.990742 0.2922582 4.267005 4.57883 -6.137287 -0.96506304 1.8404348 4.898068 -0.40850848 1.9488835 -2.7616026 -2.4447808 3.1421244 6.370081 -2.0376508 -0.26872408 -1.4868633 2.1585546 -4.8227253 -0.35263902 3.468504 1.0134723 -3.769322 0.22837141 1.5352539 1.310433 3.5089045 5.3765044 1.2917036 -3.030786 3.4798543 1.0900435 4.148924 0.38501808 1.9704556 3.1842678 1.4335454 1.1017679 3.071146 4.3342714 0.94029415 0.84094995 2.6287868 -1.4668403 1.4603758 2.3956442 -1.6794231 0.8269729 -2.5657926 -6.212406 1.6760868 0.78018385 2.0823553 -1.3744891 0.6438804 0.3767261 1.6868881 -1.1218451 -3.1257427 1.2924207 -2.4786103 -1.2175459 -2.6224468 1.1409361 1.0833334 3.1713648 1.3910074 0.84604985 -0.3542365 -2.3441496 0.7680614 2.0636086 3.1378484 -1.1426185 -2.3313236 -5.9418106 -1.409709 2.4623744 -1.3573654 0.681723 -2.9419222 -0.3971888 -1.0283049 2.2386942 -1.6030778 -1.2453828 1.484836 0.4463721 -2.2171576 0.42649084 0.8001163 2.4474359 3.1582313 -2.6192524 0.045781672 0.3432674 -2.8636863 -1.9123219 -2.7216492 0.57974005 -1.576638 -0.1554829 0.5987146 -0.4096708 2.6920238 -1.8483915 -1.4108549 -1.5550572 -0.580862 3.581827 3.4281707 0.6433146 -1.0720959 1.26216 -0.3453986 -2.3356342 -5.7218575 0.92043513 -0.18958929 0.035295427 0.8638823 -3.3223228 -5.153395 -0.086376116 7.1175413 3.0206134 3.1836972 -0.8075014 7.0539665 1.876713 -2.767748 -6.109008 2.2827425 0.4390175 1.698279 2.3408713 |
9,947,823 | 9-cis-retinol is a retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration. | 6.41511 5.33746 0.30661607 -6.451123 -5.6454177 -3.0135877 -7.667941 0.48110008 -5.1474853 7.2700076 13.620634 -6.5403585 6.005676 9.266632 4.537337 -4.9921823 8.676383 -0.52261734 -9.346247 2.523305 -0.21723698 -6.1960006 -4.3962345 -5.4930305 -7.067405 0.772639 5.7416873 15.52334 -2.5860014 -7.8075705 -0.2773776 1.2317516 -1.8935894 3.6853573 12.095833 3.5502102 3.026903 0.607506 0.79971355 0.0167754 0.89712834 0.043318495 5.3682747 -4.9816623 -0.49039626 2.9864864 0.51452094 -2.323962 -0.08482851 -0.47757143 6.7152925 -1.5013722 0.2225739 2.4653275 -0.18341948 2.3075016 -2.9511995 3.0749123 0.39840105 -2.3058765 4.5554986 -1.5642427 -2.6285558 7.4334083 -2.1299927 1.8432678 1.8193916 2.098205 3.4618294 -6.1623836 4.846489 0.032556728 -8.709772 -2.5145273 -1.5153606 -2.4920025 -5.982815 8.658857 5.766164 4.172205 -3.465524 -0.927042 -0.77835584 8.102236 1.1701936 -1.7999433 -4.036832 -5.6921763 9.253358 -3.8625045 0.7564098 -0.90445656 3.852718 2.12271 -0.6819818 3.192967 0.4120864 0.92466044 -4.085638 0.42090815 4.1111083 -8.138117 -5.2719417 -0.56456256 -0.53162265 4.928865 -2.7337303 -3.4481635 1.7369351 2.9255893 -3.0506094 3.513521 -7.062358 -7.2534823 2.773412 -5.2581763 -3.6585803 3.7072115 3.87435 9.987223 5.2009115 -0.0140720345 6.3869834 0.19764757 5.714443 -11.260022 7.5532546 3.571458 -1.8999102 6.726759 1.0408083 -1.0746195 -10.062334 3.0606525 6.5801535 0.41759104 0.41836742 -0.2283838 12.063569 9.114667 -2.6742678 0.74523205 0.6183815 4.3077054 3.8911164 -14.626748 -6.981198 5.529226 -4.0230327 -2.631251 -6.034107 -1.3191832 -9.052455 4.320999 5.309385 -4.774157 -1.1147766 6.3953404 8.692248 -5.709153 -5.4314246 5.519908 -1.2711957 -4.7632923 0.23007187 1.8266973 3.122116 8.114293 -3.9691439 -0.8150808 0.32219508 9.205087 -0.9505323 3.8318892 -4.846812 -0.20704758 3.3275042 5.434531 -1.9310026 0.40829778 0.7308092 -0.3172681 -8.291836 -1.5111964 1.2073808 -0.99900866 -7.206463 2.2582555 -2.8093486 0.33731022 4.648425 6.5873404 4.829328 -3.937063 5.1956425 3.7984293 7.9507337 -4.949606 4.3561506 4.038642 5.112992 2.1579509 1.8729129 4.312767 -1.4419916 -0.6226857 3.715014 -5.409497 4.473596 -0.9457403 -0.94665897 3.134127 2.8273122 -3.1726904 4.726826 -2.4489226 2.5238147 -3.8769047 1.4484583 1.738468 3.757856 2.9190772 -6.2401066 0.69962907 -4.0601573 1.7823491 -0.23631747 0.56363535 1.3527071 3.643058 0.17611408 3.2628667 2.0099142 -4.870237 1.2115145 -2.6914177 -1.3776034 -4.3373346 -4.0417614 -8.625228 -3.9408824 -0.08834094 -2.68192 -2.083012 -3.036256 4.0300546 -1.5600337 3.1775844 -3.6888988 2.935152 1.474194 3.2496932 0.89474434 0.10095738 0.47505543 -1.4095225 4.8871293 -1.2525213 -1.0546594 -4.4950304 -3.1986842 -3.2711582 -6.762379 -0.5118637 -5.3405166 3.7068925 5.792645 2.0040824 4.1295505 -1.1621606 -1.973408 -3.015944 0.2372734 6.102922 -2.397271 1.7146744 -0.398993 5.489293 1.1674302 -2.627433 -10.780862 6.633828 -3.36507 0.3220613 1.538433 -0.24643177 -3.2576196 1.1191701 5.8939652 6.8573647 2.8565505 2.4816113 3.6082785 2.5907235 -2.7774472 -5.9103947 0.21310231 2.0365505 1.5272758 3.5368836 |
3,080,578 | 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate. It derives from a hydride of a 5beta-cholestane. | 5.807049 7.150637 -1.514027 -4.7900553 -5.668185 -11.167721 -4.1240077 1.6096727 2.1399848 8.985655 6.08908 -10.891033 -3.1016777 10.452147 1.1720622 2.0736606 9.212038 -4.7830386 -15.083879 7.633873 -9.963173 -12.560426 -8.846616 -4.721597 -11.360556 4.4699807 4.117752 16.500269 -1.3669162 -8.94832 1.5616736 0.9319262 -2.1957781 10.197945 14.862317 1.3183953 -3.7814615 6.5476913 -7.37283 2.0915692 -8.544714 0.5040717 8.64854 -1.1015943 -5.575389 -2.2551346 2.9049535 1.558002 -1.9126095 10.374638 7.311491 -4.2134533 7.262752 -1.479852 6.5460453 5.4477606 0.976846 8.359325 -1.8548901 -2.3866227 6.697564 -10.670714 -0.1519122 14.968696 -6.164338 -2.856055 5.256548 7.1550283 1.288747 -6.1503043 -4.7068667 6.629996 -10.22092 1.3522561 2.497622 -6.3080854 -7.233663 9.394966 3.7238803 5.6043386 -6.0741806 -2.6580443 -1.6529869 10.219109 3.3820019 -10.816861 7.1675973 -2.9008584 15.1982565 -4.473964 4.178759 -2.7896833 -2.7141507 2.678451 -3.188359 6.9907656 0.33107173 1.937125 -5.6367807 -3.4332435 3.9814193 -6.846422 -11.200822 -1.2759024 8.275193 4.0655937 -11.356567 -3.9936614 -6.890055 9.528423 -10.585282 0.29853252 5.2998543 -1.0507864 8.634589 -8.707922 -1.3383446 3.0801845 8.524563 9.757579 5.250618 4.223569 -7.78392 -1.929939 6.4507675 -13.195286 13.80641 8.286912 -9.278833 7.5298758 6.0506644 3.8717551 -12.43106 4.9556 11.789903 0.39560765 5.5566545 3.7750993 13.042677 7.5610986 -8.3901415 1.3586833 1.4707873 5.454328 6.1480527 -6.730763 -8.756792 7.966194 -7.1126876 1.2187892 -1.5432074 -2.066783 -10.895653 3.3591778 5.2686596 -2.5199997 10.708353 7.046311 10.0984745 -4.278818 -11.647057 1.1739624 -7.205609 -5.975794 -12.051245 -2.8616788 14.893525 4.6937037 -8.63899 -3.0733309 -1.3444816 8.020231 2.3437233 2.7189078 -4.689005 -3.6327949 5.9399133 14.524261 -5.224817 -1.9095423 -3.0152216 4.951726 -9.686083 2.3544843 5.988581 1.0341203 -0.43962505 -3.1210217 5.78734 5.936603 9.161459 9.947731 4.9027214 -8.038343 3.656702 4.7906504 6.9498587 2.7999883 3.3473125 4.5452056 4.0047293 3.4666104 7.331614 8.773794 5.939476 3.3290753 3.5007765 -1.1710157 4.014384 6.9734664 3.5696645 -2.5222502 -8.0418625 -5.6214237 -0.011579722 5.623946 0.228867 -3.0208488 1.4043379 -2.907018 2.36368 -7.2143407 -3.9162388 3.3768067 -3.6514297 -8.553852 -8.725102 3.1935403 -1.7568837 8.4873 3.0187297 0.40576008 1.583556 1.3735619 2.8160748 2.2084053 7.1820602 0.51348066 -2.9953094 -9.564399 -7.9943204 -0.58402944 -3.428012 2.4488082 -1.6187766 -0.16690965 -3.3414352 2.5259624 -3.8189545 -6.694989 6.36108 2.0061102 -4.744036 6.012028 0.9948149 8.15346 6.1896944 -6.0229874 -1.9443165 6.046751 -5.817425 -0.17215171 -3.9520886 1.1926843 -3.2208576 -2.1734338 4.3661695 -3.0736988 7.725399 -2.7561176 -1.2134166 -3.0833657 -4.273915 4.3475246 13.055533 2.639665 -0.85406953 -4.4667034 -1.4074087 -6.0951586 -7.965267 -3.248608 3.0774808 1.3201673 4.207455 -9.746051 -12.997016 -2.770812 11.945501 4.2765565 3.9550788 -4.099019 17.181284 -3.042262 -6.099988 -16.547878 0.88618046 -2.7330406 4.4467707 6.123702 |
467,782 | Multicaulin is a diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and an aromatic ether. | -1.6996355 3.42636 -3.4717307 -3.0819943 -1.8849579 -4.3902097 -6.0818176 2.0251503 -1.9165587 0.92652357 7.034541 -8.982473 1.2054243 13.637725 5.010413 -1.6443217 4.3687305 -0.8407979 -10.730525 4.483472 -4.314696 -2.459503 1.7312299 -5.289679 0.49956906 -0.59702456 -1.8337398 9.627905 -2.9966345 -3.5318928 0.8370404 -1.7020727 3.6403947 5.0655603 1.0128577 5.9094334 0.3598123 2.4833295 -0.6512405 -0.26833513 0.29131716 3.1074686 0.60847217 -8.1871 1.136253 -2.9584255 9.073764 -4.0813484 2.5539691 4.2917166 5.168819 -2.3970256 2.8034163 4.757705 -1.5749124 -1.0142365 -2.237531 -5.3113794 -3.6759014 -0.99113894 -3.0150914 -0.42893067 -2.0373626 2.7201543 -3.2068863 -0.2932324 -0.19017085 3.6608896 -1.7023163 1.4111942 0.5541296 2.5534756 -2.1682124 -1.3555207 -2.2367 -1.9467949 -4.956671 7.4055448 8.641226 9.190367 1.5312617 -2.2780874 0.47760385 0.79091126 -0.44624382 -1.3491722 -0.42804155 -3.446265 8.010906 -3.2755845 -3.938501 -5.44119 -0.113493726 0.36112493 2.1613178 4.3184767 0.91107816 3.150266 -5.1396356 1.1083882 -3.376714 -7.640462 -5.012832 -1.2844347 2.5636969 0.42325413 0.40963268 -6.9243255 2.2325962 0.20560828 -3.4234169 -3.5733175 -5.289719 -2.5119689 6.8703113 -3.6279008 4.175471 1.4335431 0.88902664 5.9363346 2.722546 -0.14962964 -4.0946627 -0.3021784 7.244631 -8.277988 5.6247444 4.567063 -1.6950066 1.9172794 5.7637725 1.0149168 -8.95789 -0.80470467 6.8503656 3.3469872 -2.929942 -2.4544969 2.3052232 7.6253805 -5.081214 -1.720957 -4.800803 2.7734568 7.4420714 -7.2444572 -1.9605887 0.6612368 -5.815481 1.8885564 6.11278 -4.111086 -14.482741 3.3133116 -0.92346805 -0.23719504 2.9164898 0.91942585 -0.46404707 -8.338594 -0.8851156 -0.68791085 -3.600775 -4.3112717 5.5894303 -2.496878 5.6644173 5.696814 -2.5138705 -3.1098514 -1.2991439 0.86366856 4.8646846 -0.7926002 1.834356 -4.054937 3.4727485 2.4721854 -5.298677 -1.0901513 7.3814054 -0.057704218 -3.9272902 -1.7552791 3.4508796 -1.1742469 -7.5225477 4.213767 -1.7011515 2.23166 6.1281104 -1.45376 -0.74233234 -2.9916346 -3.6669605 -3.4257946 1.3627422 -2.5709014 -1.1317723 -1.5258936 2.917032 -6.312683 2.2083957 2.1370873 -0.9002433 2.9305568 -0.49674407 -2.472306 6.991388 2.6113405 -2.1685333 6.4453106 -0.08544244 2.2326043 3.3409069 1.4744762 -0.82310826 5.4644685 -0.8912488 -2.3282888 2.1965055 -8.714446 -6.4059854 -3.779644 -6.7768073 -0.45069462 7.554268 -2.2058256 1.1372296 -4.1066446 4.3928103 11.42605 1.2552314 -4.5666466 -0.9654758 -0.27845684 -1.8087528 1.0962597 2.5778162 -0.65955704 0.5699166 -3.8769176 -1.2558097 0.085345194 -1.202309 -1.1705285 3.5942261 1.3552163 -5.072623 1.1394278 0.98152834 4.2636476 5.990993 -1.7824008 -4.2835026 -0.62057525 2.3777223 -1.9831377 2.1379411 -6.2199984 -0.51168174 -2.1375306 -6.0753694 6.110859 -6.9068866 2.3237028 -1.9769809 -0.20295055 -0.5148187 4.6513686 3.332147 -4.176471 0.6039673 7.695971 9.86655 -6.1409826 5.228316 7.179098 1.6133513 -2.056298 -8.786945 -7.0633173 -6.066199 7.98934 4.416501 -3.4730945 3.388161 0.6411494 5.20664 -0.8072269 1.4337842 2.9037066 7.566744 -6.067067 0.5473588 -4.9802465 -0.8634673 0.64062953 -0.83806026 3.7535064 |
70,788,981 | Alpha-Neup5Ac-(2->6)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc is an amino trisaccharide comprising alpha-sialyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine linked in a (2->6) and (1->4) sequence. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. | -5.7147136 10.700711 4.0874825 -4.0712104 -4.0354404 -27.066406 2.959058 -0.58146024 13.234917 7.009866 3.1065645 -6.789744 -10.306736 2.7900486 4.380125 -1.1870612 7.800183 -11.907198 -30.511635 15.930889 -8.733702 -26.270527 -16.875097 -8.596537 -9.105975 3.7384622 8.069793 10.630284 1.5060245 -12.170907 5.001558 -7.7027345 2.462376 13.925738 19.98951 4.5817723 -7.546083 15.23145 2.3059769 2.1762834 -13.956966 9.556768 1.7937307 -0.22653939 -6.8383374 -0.46923307 -1.1633695 10.946845 -6.3403735 27.089224 13.488643 -3.5007188 13.9874325 6.58441 19.563211 1.5246508 -2.184789 18.165419 -4.1354103 -4.716281 10.697654 -11.150753 5.521437 12.002556 -11.691501 0.778098 11.627181 4.4331613 0.35652 -8.268007 2.1751568 6.8889503 -19.95866 3.079337 -1.3503237 -7.225991 -22.944021 13.30625 2.5324693 5.3073697 -17.439653 -12.310062 -7.95321 6.35271 10.29343 -8.288599 11.258485 4.7392783 14.989246 -1.8137428 -2.0900373 -0.18311201 0.03947687 10.367801 -3.948485 1.432532 13.313816 1.6871539 -3.9105422 -6.141217 15.328122 -2.4676204 -20.371153 -4.7950044 10.35555 1.6626881 -7.6377306 2.4728897 1.4351056 11.509993 -11.4761715 4.3643985 0.10673289 -1.1936235 20.364817 -13.108464 -5.7967935 10.633947 13.882416 11.791081 8.861521 5.0458255 -14.907163 -5.708775 12.898527 -23.220768 22.765526 16.400227 -15.671994 12.910351 1.2820421 11.352251 -24.476812 24.020746 29.658876 1.7036811 3.2247968 -4.0267444 30.610605 18.199339 -8.523609 -2.424743 2.6598222 9.758322 29.244778 -18.415638 -9.833629 23.347357 -14.886096 1.1643648 5.9603486 7.4543576 -17.67401 7.599783 5.337531 5.451811 26.3684 15.447528 27.971603 -7.445581 -26.87216 -1.6767627 -14.879633 -2.374324 5.9289293 -5.275116 36.1007 10.914208 -18.845648 1.6213087 10.194438 15.456418 14.057186 -2.5817847 -5.8494725 0.36430395 26.720697 24.375237 -7.142453 -5.4810004 -12.15363 -0.16851941 -15.984367 5.1740093 3.3261554 -1.1915859 0.18972181 -7.1726627 7.5160174 1.0277274 13.082515 8.738254 6.373838 4.95149 2.942606 9.951328 7.903825 3.3400912 4.87803 2.0912316 -2.0461712 -0.80244815 7.990709 17.772003 6.8378487 -1.8777938 2.2927954 -1.1729505 1.4272358 9.330523 6.4318056 -3.178131 -7.8224897 -2.607645 -3.0330598 12.071057 -6.560754 -2.490572 9.64562 -4.5280695 -0.28737667 4.1575093 -5.6860094 15.767881 -11.32872 -9.999297 -12.417534 9.829618 0.35806844 11.03663 0.06661074 4.242834 -0.06027451 -0.53278416 0.7254925 0.7853027 10.995027 0.052319866 -20.867277 -12.298668 -0.8046916 1.0902917 -1.2538302 -5.161551 11.768464 0.057834253 0.7460202 -7.960246 -6.7309103 -1.5027041 8.890723 5.682821 -7.0749106 9.592693 5.2976437 8.686423 3.0850086 -17.136131 -6.461092 4.4659095 -7.2645764 -10.496047 2.426153 -2.149096 2.4833622 -3.9640996 9.802358 8.598556 16.81679 -7.3145704 2.5512695 1.7174422 0.5534402 3.5414524 20.32589 18.457396 -5.0995884 -9.02483 8.75739 9.260927 -3.4117424 0.80767775 5.7308145 2.2272255 14.137437 -12.217828 -8.109853 -1.8584383 16.488285 3.2294524 13.647622 -14.192817 26.988277 -6.1276183 2.6751602 -26.777586 -5.4498405 -5.2058043 13.644287 8.49693 |
1,094 | 3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid. | 0.29924834 3.1244407 -1.2489519 -0.37514493 -1.5954614 -6.0943236 -1.4850037 0.8035274 3.3518195 2.6421402 -1.627145 -1.9478556 -2.2969966 3.9366097 1.6498342 0.5105039 2.970181 -1.7537038 -6.540046 4.8165016 -2.709494 -6.401813 -3.2323956 -2.6172454 -2.0524673 0.9777697 1.1091983 2.728659 0.03342451 -2.1230733 0.33157778 -1.0810556 1.717757 3.2818866 4.9473653 1.4149363 -0.103791274 2.5828285 -0.402634 1.6374974 -4.246301 2.39307 2.1326654 0.18070588 -0.27406693 0.01905599 1.018551 0.26610053 -2.0500815 5.2532797 3.6875787 -1.6200217 2.821834 0.6084138 3.5678604 0.86080605 -1.4574146 1.9606378 -0.5162642 -0.18503359 2.186821 -3.1950798 -0.5405654 2.6445913 -2.7344913 0.025197849 0.7129444 3.4353776 -1.367707 -2.0194256 1.7431697 2.3227668 -2.9921966 -0.49565428 0.5167891 -3.0953043 -4.237976 3.6847172 1.9989033 2.4813516 -2.11503 -3.2878416 -0.46513933 1.7555177 1.6313163 -2.0584164 1.5693611 0.02749876 3.4064276 -1.5847312 0.247203 -0.5427281 -0.00851576 1.634929 -0.4015555 -0.37982365 1.7857418 0.004213445 -2.472943 -1.9474738 1.7568257 -1.776392 -5.282094 -0.594177 4.0677094 0.20862599 -1.3672134 -0.059514944 -0.7824844 0.37150127 -1.6995634 0.7407666 1.3464053 -0.46240819 4.307858 -3.6847224 0.61470455 2.222966 3.53037 3.143645 2.658878 -0.46920937 -3.3871732 -2.371075 2.1247091 -4.041168 4.823838 3.104688 -4.3877425 2.2717087 1.8659596 3.288961 -5.0724697 2.8243124 7.766591 1.9525402 1.7275534 -0.45232362 5.320741 5.3695793 -1.8707286 -0.19654083 -0.10880625 1.1181642 5.4589725 -3.1101868 -3.0302074 3.6290743 -3.2848432 1.7874993 2.868716 -0.46286416 -4.2452016 0.92080456 0.92387915 1.0316087 7.006784 1.931745 4.0564847 -2.0150383 -5.9626656 0.26812315 -2.2517574 -0.10687269 0.21331555 -2.5971162 7.4693246 1.536326 -4.3058534 -1.0313734 1.9390844 2.4786227 3.3595057 0.16228975 0.04806234 0.9468018 3.1899915 4.5177865 -0.5705861 1.3452001 0.04242906 -0.2797992 -4.454713 -0.258017 1.2917176 -2.0304782 -0.81125283 -1.9864745 0.3306989 0.6467031 3.1041214 1.8870028 1.3705255 1.0382079 -1.1310418 2.3383172 2.0238876 0.34621856 0.7332529 0.63799876 -0.07578886 -1.8308637 1.7957838 4.065217 0.84406906 0.70453006 1.5928508 -1.2081646 2.0596147 3.4938135 1.3868436 1.499613 -1.7853137 -0.64627284 0.288822 1.8269768 -2.1048396 -1.2592417 1.92554 -3.3484392 -0.5565057 -0.42713964 -2.0179987 3.4216118 -1.9039272 -3.3823228 -2.8219519 1.5591792 0.43465096 -0.72164565 1.7710818 1.7639014 1.2223542 0.02440846 -0.75532204 0.46478707 2.86971 0.23297277 -2.2748268 -2.4433742 -2.4181514 -1.8471587 -2.2895207 1.4411889 1.6565146 -1.083247 0.47033226 0.11534163 -0.9917187 -2.341803 2.3584557 1.7665204 -2.2051575 2.1068666 1.9594347 1.8731134 2.389367 -4.5740232 -0.13019371 1.0443487 -3.2812803 -1.5447484 -1.2320489 -0.29913083 -2.5006597 -1.5435174 2.8281574 0.10413492 1.8173863 -0.062385045 0.3100579 1.3876607 0.09374097 2.5827498 3.3922548 1.7048457 0.062329352 -1.081186 0.38156003 0.45334467 -1.5109615 -0.74845195 1.5524021 -0.018526733 2.4000645 -4.6525707 -2.0598216 -1.0326667 2.7059762 1.7543125 0.73978674 -3.121103 6.0703588 -0.27988592 -0.8846565 -5.902186 1.620894 -2.5536847 2.801486 2.99144 |
12,366 | Ethyl hexadecanoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol. It has a role as a plant metabolite. It is a hexadecanoate ester and a long-chain fatty acid ethyl ester. | 3.0168056 3.379023 1.4840511 -5.6313457 1.3431466 -2.9604766 -2.8990188 4.585913 -4.8257866 3.097656 5.162495 -6.7834187 1.8641136 -2.8841782 -2.1870084 -3.8622503 -0.5803269 4.509434 -7.020149 -0.7843466 -3.790719 -2.083821 1.0336393 -9.86456 -2.0165648 4.9796634 -0.15929544 6.2517204 -5.2224197 -4.6118803 0.97547483 -4.237584 -1.3203166 4.819852 5.162787 4.122308 -4.1705604 11.32346 -0.99451053 6.117937 -2.1899064 -6.0792522 -0.36156583 -2.5588233 -7.7350698 -0.85159826 -2.3171859 2.7294517 -0.29481828 5.3621 5.913679 2.831397 4.0321503 5.0364995 3.5407133 -5.818316 1.6754023 -2.4320016 0.0060070157 -1.7831116 -1.9877145 -8.956573 0.35236984 10.763821 5.4065866 0.94535744 -0.8517316 -1.430496 3.3424075 -0.71885306 -0.92618275 -2.2998214 -4.013159 5.0705147 -1.5624799 0.18056728 -1.0260357 5.092015 0.69126797 0.97286665 -5.526232 -1.2849947 0.06943117 5.882428 1.7823105 0.10651238 2.7492867 2.733336 10.207608 -5.21063 2.307393 6.1675253 4.301788 -0.26224127 1.09357 -0.7180352 2.308126 -0.2857456 5.5862103 5.868555 3.7771072 3.2219584 -3.662325 -0.15779501 -8.332206 4.619444 2.3592837 0.16410567 1.9951797 8.05632 -3.3027892 4.5026555 -6.7578645 -1.334657 0.5139135 0.015502542 -0.7564816 3.354344 4.8634405 6.8225155 9.094033 2.582804 -5.335908 -1.0817404 3.1227553 -11.591634 5.5410895 7.93186 2.8436868 5.568591 9.740571 -5.6454835 -3.6200302 4.5037246 5.6334543 -0.9674555 4.009926 3.5646458 10.530254 0.29888314 -5.7761517 1.4848586 -1.1061605 3.2227259 8.883162 -12.484755 -4.3900466 8.45838 -6.252776 2.2293606 2.3131914 0.38336742 -5.453917 2.4238422 -4.599906 3.0627046 5.0732574 8.805631 12.373106 -0.8842795 -9.027083 1.593887 -5.4117417 -6.0144777 6.0550265 0.8056962 5.524503 8.483304 -4.958259 6.1288247 4.3651266 7.765354 -1.6490816 1.8799634 -2.2464688 -0.8432605 11.325996 4.7483506 -10.262915 -10.569007 1.5324105 1.3689417 -4.005965 1.4631333 5.964428 3.490472 -2.195411 1.0769246 3.6061473 7.0978684 1.3590472 10.432057 -2.1533124 -0.27743018 -0.11208388 0.23772384 1.1853975 5.7808976 4.084919 1.8801017 -6.0990486 -1.2335906 2.3100252 3.5188437 0.66336465 -6.0069866 0.9290106 0.96557695 -0.12240427 1.7631307 -4.3126664 -1.008264 5.1528172 -7.7708216 0.85397154 -0.32468283 -6.1827307 -2.2024584 7.3032317 -2.132101 -2.9659128 5.0128927 -5.146849 4.137041 -15.2771435 2.4849167 -3.8935363 0.51744306 -5.4035645 5.141861 0.81406283 1.6328654 -4.433056 -4.973916 0.52640104 1.960895 9.802863 0.1232454 -3.192394 0.8853359 -0.72448087 -2.0261521 3.5595422 -1.4589511 1.8540921 2.0579185 3.4304147 -1.9251395 -3.314583 5.6993365 4.6981616 -1.131293 -1.3422785 0.070478514 1.3345207 -2.546926 4.4123216 -5.650084 -5.294405 -3.9688876 1.510298 -4.2038126 -1.5500059 -4.3949304 5.012769 -0.2555688 -0.31700188 -5.6665735 6.1318226 -1.9880955 -4.0028987 -3.9232671 2.4231668 2.4775538 0.5430381 8.144332 -3.7075744 -3.6231663 6.5072417 -3.4674413 -4.698966 -1.2537787 -2.9236298 -1.4701582 6.862552 3.970355 2.5358353 -2.0251896 4.853525 4.681766 7.4684486 2.812907 5.364927 0.09999514 3.5672379 -6.268274 4.648207 -0.49425644 2.8495657 4.9546256 |
Subsets and Splits